1-(difluoromethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 736203
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1ccnn1C(F)F)C)C
• InChI: InChI=1S/C15H17F2N3O2/c1-10(11-5-4-6-12(9-11)22-3)19(2)14(21)13-7-8-18-20(13)15(16)17/h4-10,15H,1-3H3
• InChIKey: YXRXWPVHMHDPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methylpyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.529231
• LogD (pH = 7.4): 2.5292344
• Log P: 2.5292346
• 摩尔折射率: 89.2142 cm^3
• 极化性: 28.975744 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 0.73
• LOG S: -2.08
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4