5-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 845294
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(C(=O)NCC2CCC(c3nc4c([nH]3)cccc4)CC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18(15-16(19(26)27)22-10-21-15)20-9-11-5-7-12(8-6-11)17-23-13-3-1-2-4-14(13)24-17/h1-4,10-12H,5-9H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)
• InChIKey: WLNHMJATDQAZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-[({[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}amino)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.336456
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.13155864
• LogD (pH = 7.4): -0.91822547
• Log P: 0.21011959
• 摩尔折射率: 98.5 cm^3
• 极化性: 38.329517 Å^3
• 极化表面积: 123.76 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: 5
• 质子供体: 4
• Log P: 2.33
• LOG S: -3.87
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 5