N-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 507200
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(NC(=O)C2CCCC2)ccc1)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)NC(=O)C1CCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H29N5O2/c1-14-19(15(2)25-24-14)11-12-26(3)21(28)23-18-10-6-9-17(13-18)22-20(27)16-7-4-5-8-16/h6,9-10,13,16H,4-5,7-8,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: FNXMORNXHSAFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-[3-({[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.057617
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8762636
• LogD (pH = 7.4): 2.8796127
• Log P: 2.8796566
• 摩尔折射率: 113.6515 cm^3
• 极化性: 41.473583 Å^3
• 极化表面积: 90.12 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: 3.1
• LOG S: -4.64
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6