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1-(1-methyl-1H-pyrazole-4-carbonyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

ChemBase ID: 341693
Molecular Formular: C18H24N8O
Molecular Mass: 368.43616
Monoisotopic Mass: 368.20730743
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(C(=O)c2cn(nc2)C)CC1)Cn1c(ncc1)C)C
Canonical SMILES:
Cn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
InChI:
InChI=1S/C18H24N8O/c1-13-19-6-9-26(13)12-16-21-22-17(24(16)3)14-4-7-25(8-5-14)18(27)15-10-20-23(2)11-15/h6,9-11,14H,4-5,7-8,12H2,1-3H3
InChIKey:
HUBCTUCXXLAFEV-UHFFFAOYSA-N

Cite this record

CBID:341693 http://www.chembase.cn/molecule-341693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-methyl-1H-pyrazole-4-carbonyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
IUPAC Traditional name
4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1-methylpyrazole-4-carbonyl)piperidine
Synonyms
4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) -1.7425774  LogD (pH = 7.4) -0.9597733 
Log P -0.7374701  Molar Refractivity 114.3696 cm3
Polarizability 37.495094 Å3 Polar Surface Area 86.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.49  LOG S -1.92 
Polar Surface Area 86.66 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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