N-cyclohexyl-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase ID: 738080
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c1(n(c(nn1)C1CN(C(=O)NC2CCCCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)NC1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-24-17(14-26-12-6-10-20-26)22-23-18(24)15-7-5-11-25(13-15)19(27)21-16-8-3-2-4-9-16/h6,10,12,15-16H,2-5,7-9,11,13-14H2,1H3,(H,21,27)
• InChIKey: SEDIRFYZGUHDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-cyclohexyl-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• Synonyms: N-cyclohexyl-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.944112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0251088
• LogD (pH = 7.4): 1.0253897
• Log P: 1.0253932
• Molar Refractivity: 115.8405 cm^3
• Polarizability: 39.199394 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.54
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4