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

• ChemBase编号: 504892
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(n(ccn1)C)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C16H19N3O2/c1-18-9-7-17-15(18)11-19-8-6-12(10-19)13-4-2-3-5-14(13)16(20)21/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: RNTCXIHIAXMNLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4496899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9220059
• LogD (pH = 7.4): -1.0176835
• Log P: -0.91988915
• 摩尔折射率: 81.143 cm^3
• 极化性: 30.748121 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.63
• LOG S: -2.67
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4