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2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)pyridine

ChemBase ID: 370663
Molecular Formular: C18H22N6
Molecular Mass: 322.40748
Monoisotopic Mass: 322.19059473
SMILES and InChIs

SMILES:
n1(n2cnnc2)c(cc(c1C)CN1C(c2ncccc2)CCC1)C
Canonical SMILES:
Cc1cc(c(n1n1cnnc1)C)CN1CCCC1c1ccccn1
InChI:
InChI=1S/C18H22N6/c1-14-10-16(15(2)24(14)23-12-20-21-13-23)11-22-9-5-7-18(22)17-6-3-4-8-19-17/h3-4,6,8,10,12-13,18H,5,7,9,11H2,1-2H3
InChIKey:
SSEKMXQEGUJBNL-UHFFFAOYSA-N

Cite this record

CBID:370663 http://www.chembase.cn/molecule-370663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)pyridine
IUPAC Traditional name
2-(1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}pyrrolidin-2-yl)pyridine
Synonyms
2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18303764 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) -1.5993845  LogD (pH = 7.4) 0.10993917 
Log P 0.5965921  Molar Refractivity 99.3291 cm3
Polarizability 35.767105 Å3 Polar Surface Area 51.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.7  LOG S -0.69 
Polar Surface Area 51.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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