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编号: 722405
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 1-(azepan-1-yl)-2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5020059
• LogD (pH = 7.4): 0.079243794
• Log P: 0.366518
• 摩尔折射率: 121.5789 cm^3
• 极化性: 41.342342 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.33
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5