1-(difluoromethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 674034
• 分子式: C17H17F2N5O2
• 平均质量: 361.3459864
• 单一同位素质量: 361.13503125
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccnn1C(F)F)C
• InChI: InChI=1S/C17H17F2N5O2/c1-22(16(25)15-6-7-20-24(15)17(18)19)10-12-9-21-23(11-12)13-4-3-5-14(8-13)26-2/h3-9,11,17H,10H2,1-2H3
• InChIKey: NESMAAIXABMDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1984432
• LogD (pH = 7.4): 2.1984775
• Log P: 2.198478
• 摩尔折射率: 103.1571 cm^3
• 极化性: 34.198215 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.13
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6