N-[3-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 564103
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-14-11-16(3)26(25-14)13-15(2)22-21(28)24-19-10-6-9-18(12-19)23-20(27)17-7-4-5-8-17/h6,9-12,15,17H,4-5,7-8,13H2,1-3H3,(H,23,27)(H2,22,24,28)
• InChIKey: DKJNTRYPQRCPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.140615
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9818563
• LogD (pH = 7.4): 2.9847798
• Log P: 2.984818
• 摩尔折射率: 123.111 cm^3
• 极化性: 41.47488 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.54
• LOG S: -5.02
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6