N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 837558
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(c(nnn1)CNC(=O)C(N1CCCC1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H21N7O/c27-19(18(25-11-4-5-12-25)15-7-6-10-20-13-15)21-14-17-22-23-24-26(17)16-8-2-1-3-9-16/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,21,27)
• InChIKey: KDANOYDGVZLIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.601342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3929107
• LogD (pH = 7.4): 0.9190967
• Log P: 1.0445045
• 摩尔折射率: 103.4081 cm^3
• 极化性: 39.244873 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.1
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6