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

• ChemBase编号: 722288
• 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)c2cn(nc2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H31N7O/c1-24-14-17(13-21-24)20(28)27-11-7-16(8-12-27)19-23-22-18(25(19)2)15-26-9-5-3-4-6-10-26/h13-14,16H,3-12,15H2,1-2H3
• InChIKey: SMKONXYJKGPQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-[(4-methyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]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): -1.3200933
• LogD (pH = 7.4): 0.2597554
• Log P: 0.5461176
• 摩尔折射率: 122.7505 cm^3
• 极化性: 41.20912 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.46
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4