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

• ChemBase编号: 414723
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1ccccc1F)C)C
• InChI: InChI=1S/C17H22FN3O/c1-12(2)10-14-11-16(21(3)20-14)17(22)19-9-8-13-6-4-5-7-15(13)18/h4-7,11-12H,8-10H2,1-3H3,(H,19,22)
• InChIKey: BSBXXOBRYTWHRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1146653
• LogD (pH = 7.4): 3.1147523
• Log P: 3.1147535
• 摩尔折射率: 96.766 cm^3
• 极化性: 31.96434 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.59
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6