N-[1-(2,4-difluorophenyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 856530
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1c(cc(cc1)F)F)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1ccc(cc1F)F)C)C)C
• InChI: InChI=1S/C17H21F2N3O/c1-10(2)7-13-9-16(22(4)21-13)17(23)20-11(3)14-6-5-12(18)8-15(14)19/h5-6,8-11H,7H2,1-4H3,(H,20,23)
• InChIKey: COFXXHGCDIHMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)ethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.430012
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3852823
• LogD (pH = 7.4): 3.385368
• Log P: 3.385369
• 摩尔折射率: 96.6462 cm^3
• 极化性: 31.682121 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.15
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5