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

• ChemBase编号: 757727
• 分子式: C16H19F2N3O
• 平均质量: 307.3383664
• 单一同位素质量: 307.14961868
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1cc(cc(c1)F)F)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1cc(F)cc(c1)F)C)C
• InChI: InChI=1S/C16H19F2N3O/c1-4-5-14-9-15(21(3)20-14)16(22)19-10(2)11-6-12(17)8-13(18)7-11/h6-10H,4-5H2,1-3H3,(H,19,22)
• InChIKey: RYGFHGOSJBWWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463431
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0982583
• LogD (pH = 7.4): 3.0983489
• Log P: 3.09835
• 摩尔折射率: 92.0976 cm^3
• 极化性: 29.855232 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: 2.71
• LOG S: -3.76
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5