2-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 497219
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H17N5O3/c25-18(15-7-3-2-6-14(15)17-20-22-23-21-17)24-10-9-12(11-24)13-5-1-4-8-16(13)19(26)27/h1-8,12H,9-11H2,(H,26,27)(H,20,21,22,23)
• InChIKey: GDHKGJJWEQVQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[2-(1H-tetrazol-5-yl)benzoyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6863782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.70199203
• LogD (pH = 7.4): -2.7131362
• Log P: 2.1139555
• 摩尔折射率: 111.6558 cm^3
• 极化性: 37.08364 Å^3
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.72
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 4