1-(difluoromethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 765609
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccnn1C(F)F)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H17F2N3O2/c1-23(18(25)17-11-12-22-24(17)19(20)21)13-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12,19H,13H2,1H3
• InChIKey: PNAIVFOMTJQIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-methyl-N-(4-phenoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7706146
• LogD (pH = 7.4): 3.770618
• Log P: 3.770618
• 摩尔折射率: 104.573 cm^3
• 极化性: 34.86874 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6