2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 387246
• 分子式: C13H17N7O
• 平均质量: 287.32038
• 单一同位素质量: 287.1494582
• SMILES: n1nc([nH]n1)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H17N7O/c21-13(15-9-11-16-18-19-17-11)12(20-6-1-2-7-20)10-4-3-5-14-8-10/h3-5,8,12H,1-2,6-7,9H2,(H,15,21)(H,16,17,18,19)
• InChIKey: KHFCDVLXSDAXIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9501073
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.706333
• LogD (pH = 7.4): -2.4412866
• Log P: -2.6732383
• 摩尔折射率: 78.7338 cm^3
• 极化性: 29.024622 Å^3
• 极化表面积: 99.69 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: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -0.89
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5