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

• ChemBase编号: 422236
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H14F2N4O2/c1-10-7-14(23-22-10)16(24)21-9-11-3-2-6-20-17(11)25-15-5-4-12(18)8-13(15)19/h2-8H,9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: YKALOVGOAUJAHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.871952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.289824
• LogD (pH = 7.4): 2.2886372
• Log P: 2.2900667
• 摩尔折射率: 87.6323 cm^3
• 极化性: 32.06116 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.98
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5