2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)formamido]-N-(2-fluoro-4-methylphenyl)propanamide

• ChemBase编号: 784928
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(C(=O)NC(C(=O)Nc2c(cc(cc2)C)F)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)NC(C(=O)Nc1ccc(cc1F)C)C)C
• InChI: InChI=1S/C17H21FN4O2/c1-5-22-9-13(11(3)21-22)17(24)19-12(4)16(23)20-15-7-6-10(2)8-14(15)18/h6-9,12H,5H2,1-4H3,(H,19,24)(H,20,23)
• InChIKey: VIGVADKFFAPGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)formamido]-N-(2-fluoro-4-methylphenyl)propanamide
• IUPAC传统名: 2-[(1-ethyl-3-methylpyrazol-4-yl)formamido]-N-(2-fluoro-4-methylphenyl)propanamide
• 别名: 1-ethyl-N-{2-[(2-fluoro-4-methylphenyl)amino]-1-methyl-2-oxoethyl}-3-methyl-1H-pyrazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.594988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1006367
• LogD (pH = 7.4): 2.1007452
• Log P: 2.100773
• 摩尔折射率: 102.39 cm^3
• 极化性: 33.14241 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.2
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5