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

• ChemBase编号: 756400
• 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)CC)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc(c(c1)F)F)CC(C)C
• InChI: InChI=1S/C17H21F2N3O/c1-4-22-16(9-13(21-22)7-11(2)3)17(23)20-10-12-5-6-14(18)15(19)8-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,20,23)
• InChIKey: HWAKJBZVTCYDKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3255205
• LogD (pH = 7.4): 3.325601
• Log P: 3.325602
• 摩尔折射率: 96.976 cm^3
• 极化性: 31.680456 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: 3.11
• LOG S: -4.2
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6