cyclopentyl 4-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)benzoate

• ChemBase编号: 862279
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(OC1CCCC1)c1ccc(NC(=O)NCCCc2ncc[nH]2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C19H24N4O3/c24-18(26-16-4-1-2-5-16)14-7-9-15(10-8-14)23-19(25)22-11-3-6-17-20-12-13-21-17/h7-10,12-13,16H,1-6,11H2,(H,20,21)(H2,22,23,25)
• InChIKey: GYRJPRHPEPIOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({[3-(1H-imidazol-2-yl)propyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.573654
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8621882
• LogD (pH = 7.4): 2.6108253
• Log P: 2.664109
• 摩尔折射率: 99.2817 cm^3
• 极化性: 37.50918 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.32
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8