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

• ChemBase编号: 442716
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1cc(NC(=O)COC)ccc1Cl
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCc1c(C)n[nH]c1C)Cl
• InChI: InChI=1S/C16H20ClN5O3/c1-9-12(10(2)22-21-9)7-18-16(24)20-14-6-11(4-5-13(14)17)19-15(23)8-25-3/h4-6H,7-8H2,1-3H3,(H,19,23)(H,21,22)(H2,18,20,24)
• InChIKey: YEZKEXAFROOHKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.956179
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.1254828
• LogD (pH = 7.4): 1.1282617
• Log P: 1.1283088
• 摩尔折射率: 98.6568 cm^3
• 极化性: 35.659195 Å^3
• 极化表面积: 108.14 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: 4
• 质子供体: 4
• Log P: 2.04
• LOG S: -3.61
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6