1-(azepan-1-yl)-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 722405
• Molecular Formular: C20H31N7O
• Molecular Mass: 385.50644
• Monoisotopic Mass: 385.25900865
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)N2CCCCCC2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCCCC1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H31N7O/c1-24-18(15-27-12-6-9-21-27)22-23-20(24)17-7-13-25(14-8-17)16-19(28)26-10-4-2-3-5-11-26/h6,9,12,17H,2-5,7-8,10-11,13-16H2,1H3
• InChIKey: QBYFBIJTDYERJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5020059
• LogD (pH = 7.4): 0.079243794
• Log P: 0.366518
• Molar Refractivity: 121.5789 cm^3
• Polarizability: 41.342342 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.55
• LOG S: -3.33
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 5