cyclopentyl 4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)carbamoyl}amino)benzoate

• ChemBase编号: 635316
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C1CC1)C)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-25(13-17-12-19(24-23-17)14-6-7-14)21(27)22-16-10-8-15(9-11-16)20(26)28-18-4-2-3-5-18/h8-12,14,18H,2-7,13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: KBBMLFRUIANLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-({[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.616093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4162803
• LogD (pH = 7.4): 3.4163973
• Log P: 3.4164011
• 摩尔折射率: 107.9505 cm^3
• 极化性: 40.374634 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 3.13
• LOG S: -4.66
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7