4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide

• ChemBase编号: 548497
• 分子式: C19H27N9O
• 平均质量: 397.47738
• 单一同位素质量: 397.23385653
• SMILES: c1(n(nnn1)CCCC(=O)NCc1n2c(nn1)cccc2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1nnc2n1cccc2
• InChI: InChI=1S/C19H27N9O/c1-15-7-11-26(12-8-15)14-18-23-24-25-28(18)10-4-6-19(29)20-13-17-22-21-16-5-2-3-9-27(16)17/h2-3,5,9,15H,4,6-8,10-14H2,1H3,(H,20,29)
• InChIKey: OYWFFWGWFKESKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• 别名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.01315
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8874727
• LogD (pH = 7.4): -0.5764922
• Log P: -0.45145762
• 摩尔折射率: 124.387 cm^3
• 极化性: 41.20536 Å^3
• 极化表面积: 106.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.94
• 极化表面积: 106.13 Å^2
• 可自由旋转的化学键: 8