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(1R,5S,6S)-6-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane

ChemBase ID: 340774
Molecular Formular: C19H29N7
Molecular Mass: 355.48046
Monoisotopic Mass: 355.24844396
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)Cn1c(ncc1)C)C
Canonical SMILES:
Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
InChI:
InChI=1S/C19H29N7/c1-13-21-5-8-26(13)12-18-22-23-19(24(18)2)14-3-6-25(7-4-14)11-17-15-9-20-10-16(15)17/h5,8,14-17,20H,3-4,6-7,9-12H2,1-2H3/t15-,16+,17+
InChIKey:
VTJMNBFBYMAGDR-FVQHAEBGSA-N

Cite this record

CBID:340774 http://www.chembase.cn/molecule-340774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S,6S)-6-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
IUPAC Traditional name
(1R,5S,6S)-6-[(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
Synonyms
(1R*,5S*,6r)-6-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13926450 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -8.402967  LogD (pH = 7.4) -6.2430897 
Log P -0.76495755  Molar Refractivity 103.4379 cm3
Polarizability 39.005646 Å3 Polar Surface Area 63.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.2  LOG S -1.92 
Polar Surface Area 63.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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