cyclopentyl 4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)benzoate

• ChemBase编号: 675047
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-24-13-15(12-22-24)14-25(18-10-11-18)21(27)23-17-8-6-16(7-9-17)20(26)28-19-4-2-3-5-19/h6-9,12-13,18-19H,2-5,10-11,14H2,1H3,(H,23,27)
• InChIKey: ZYQSIVYCJZFTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.598869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.300759
• LogD (pH = 7.4): 3.3008356
• Log P: 3.3008394
• 摩尔折射率: 118.5568 cm^3
• 极化性: 40.373146 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.95
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7