3-[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 317141
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1n[nH]c(n1)c1cc(CN(CCC(=O)Nc2cnccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nnn[nH]1)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-24(9-7-16(25)19-15-6-3-8-18-11-15)12-13-4-2-5-14(10-13)17-20-22-23-21-17/h2-6,8,10-11H,7,9,12H2,1H3,(H,19,25)(H,20,21,22,23)
• InChIKey: WZFWMKVZOJBCJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]-N-(pyridin-3-yl)propanamide
• 别名: 3-{methyl[3-(1H-tetrazol-5-yl)benzyl]amino}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 4.3364253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9143235
• LogD (pH = 7.4): -0.86941946
• Log P: -0.8796227
• 摩尔折射率: 108.8673 cm^3
• 极化性: 36.28729 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.97
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7