1-(difluoromethyl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 460620
• 分子式: C17H12F4N4O2
• 平均质量: 380.2963928
• 单一同位素质量: 380.08963852
• SMILES: c1(n(ncc1)C(F)F)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C17H12F4N4O2/c18-11-3-4-14(12(19)8-11)27-16-10(2-1-6-22-16)9-23-15(26)13-5-7-24-25(13)17(20)21/h1-8,17H,9H2,(H,23,26)
• InChIKey: HHJUIPCDDJHUNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.876988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2090724
• LogD (pH = 7.4): 3.20913
• Log P: 3.2091308
• 摩尔折射率: 98.2657 cm^3
• 极化性: 31.8207 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.71
• LOG S: -3.43
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5