3-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 704637
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H20N6O2/c21-19(27)17-3-1-2-14(11-17)10-15-8-9-25(12-15)20(28)16-4-6-18(7-5-16)26-13-22-23-24-26/h1-7,11,13,15H,8-10,12H2,(H2,21,27)
• InChIKey: NPEPMUWDWQMVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[4-(1H-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5084449
• LogD (pH = 7.4): 1.5084459
• Log P: 1.5084459
• 摩尔折射率: 107.6517 cm^3
• 极化性: 39.40637 Å^3
• 极化表面积: 107.0 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.51
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5