5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 451353
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1[nH]cnc1C(=O)O)OC
• InChI: InChI=1S/C17H19N3O5/c1-24-11-3-4-13(25-2)12(7-11)10-5-6-20(8-10)16(21)14-15(17(22)23)19-9-18-14/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,18,19)(H,22,23)
• InChIKey: LEVRJJYANYBVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3274853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0089858
• LogD (pH = 7.4): -2.4087584
• Log P: 0.30281913
• 摩尔折射率: 89.6803 cm^3
• 极化性: 33.69021 Å^3
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 5