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

• ChemBase编号: 679933
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)N1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H19N3O3/c25-20(17-3-1-2-16(12-17)19-22-9-10-23-19)24-11-8-18(13-24)14-4-6-15(7-5-14)21(26)27/h1-7,9-10,12,18H,8,11,13H2,(H,22,23)(H,26,27)
• InChIKey: NJXCZEAEMHJVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.064556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4277523
• LogD (pH = 7.4): 0.35835907
• Log P: 1.487331
• 摩尔折射率: 112.35 cm^3
• 极化性: 38.790993 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.62
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4