2-methyl-N-(4-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}phenyl)propanamide

• ChemBase编号: 792975
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(ncc(c1)c1ccc(NC(=O)C(C)C)cc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C16H20N4O2/c1-11(2)16(22)19-14-6-4-12(5-7-14)13-8-18-20(9-13)10-15(21)17-3/h4-9,11H,10H2,1-3H3,(H,17,21)(H,19,22)
• InChIKey: GPVALZKBMJMXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}phenyl)propanamide
• IUPAC传统名: 2-methyl-N-(4-{1-[(methylcarbamoyl)methyl]pyrazol-4-yl}phenyl)propanamide
• 别名: 2-methyl-N-(4-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}phenyl)propanamide

理论计算性质

JChem

• 摩尔折射率: 96.9655 cm^3
• 极化性: 33.375282 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.845171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.424234
• LogD (pH = 7.4): 1.4242798
• Log P: 1.4242805

Provided by Chembridge

• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.29