N-[3-({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 443076
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCCC2)ccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)NC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-25(12-6-7-16-14-22-26(2)15-16)21(28)24-19-11-5-10-18(13-19)23-20(27)17-8-3-4-9-17/h5,10-11,13-15,17H,3-4,6-9,12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: SABFFEREXYQAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({methyl[3-(1-methylpyrazol-4-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1168659
• LogD (pH = 7.4): 3.1169674
• Log P: 3.1169698
• 摩尔折射率: 123.7273 cm^3
• 极化性: 41.551205 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.1
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7