1-(difluoromethyl)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 842235
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(n(ncc1)C(F)F)C(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: FC(n1nccc1C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1)F
• InChI: InChI=1S/C19H18F2N4O/c1-12-5-6-14(10-13(12)2)17(15-4-3-8-22-11-15)24-18(26)16-7-9-23-25(16)19(20)21/h3-11,17,19H,1-2H3,(H,24,26)
• InChIKey: HQTIFVIFFLVYLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5759547
• LogD (pH = 7.4): 3.6391804
• Log P: 3.6400652
• 摩尔折射率: 105.6438 cm^3
• 极化性: 34.91713 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.67
• LOG S: -2.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4