2-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 598271
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(CN2CC(c3c(C(=O)O)cccc3)CC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCC(C1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)10-22-13-20-9-16(22)12-21-8-7-15(11-21)17-5-3-4-6-18(17)19(23)24/h3-6,9,13-15H,7-8,10-12H2,1-2H3,(H,23,24)
• InChIKey: FKNUQVGOLLKSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-{1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6642184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06645298
• LogD (pH = 7.4): 0.17443898
• Log P: 0.17963251
• 摩尔折射率: 95.4377 cm^3
• 极化性: 36.268562 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6