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

• ChemBase编号: 615030
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)Cn1cccn1
• InChI: InChI=1S/C20H31N7O/c1-24-18(15-25-10-4-2-3-5-11-25)22-23-20(24)17-7-13-26(14-8-17)19(28)16-27-12-6-9-21-27/h6,9,12,17H,2-5,7-8,10-11,13-16H2,1H3
• InChIKey: ORZISWBQJXMKBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4997915
• LogD (pH = 7.4): 0.08015455
• Log P: 0.366518
• 摩尔折射率: 121.5789 cm^3
• 极化性: 41.49512 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