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

• ChemBase编号: 496104
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N5O3/c27-20(18-6-4-15(5-7-18)13-26-14-22-23-24-26)25-9-8-17(12-25)10-16-2-1-3-19(11-16)21(28)29/h1-7,11,14,17H,8-10,12-13H2,(H,28,29)
• InChIKey: JLUKPQHKICLQAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0447316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91531
• LogD (pH = 7.4): -0.75095487
• Log P: 2.3819032
• 摩尔折射率: 120.9838 cm^3
• 极化性: 40.00944 Å^3
• 极化表面积: 101.21 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: 1.72
• LOG S: -3.52
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6