5-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 631145
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C17H17N5O3/c23-16(14-15(17(24)25)20-10-19-14)21-13(12-4-2-1-3-5-12)6-8-22-9-7-18-11-22/h1-5,7,9-11,13H,6,8H2,(H,19,20)(H,21,23)(H,24,25)
• InChIKey: ZPRYKIMTIDSLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[3-(imidazol-1-yl)-1-phenylpropyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3337264
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.19961055
• LogD (pH = 7.4): -0.87534386
• Log P: -0.19079588
• 摩尔折射率: 90.8383 cm^3
• 极化性: 33.901463 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.09
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 7