5-{[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 390285
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C19H17N3O4/c23-17(13-9-5-2-6-10-13)14(12-7-3-1-4-8-12)22-18(24)15-16(19(25)26)21-11-20-15/h1-11,14,17,23H,(H,20,21)(H,22,24)(H,25,26)/t14-,17+/m0/s1
• InChIKey: CNKQIUSZVMPTBE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.3327851
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.05710785
• LogD (pH = 7.4): -1.3499206
• Log P: 1.3632059
• 摩尔折射率: 94.6075 cm^3
• 极化性: 35.83369 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.81
• LOG S: -4.16
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 6