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

• ChemBase编号: 677689
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: c1(C(=O)NCc2c(Oc3c(cc(cc3)F)F)nccc2)c(n[nH]c1)C
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1c[nH]nc1C
• InChI: InChI=1S/C17H14F2N4O2/c1-10-13(9-22-23-10)16(24)21-8-11-3-2-6-20-17(11)25-15-5-4-12(18)7-14(15)19/h2-7,9H,8H2,1H3,(H,21,24)(H,22,23)
• InChIKey: JVFBYBUHMMBULX-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-4-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-4-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.844274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3698049
• LogD (pH = 7.4): 2.3699074
• Log P: 2.3700657
• 摩尔折射率: 87.7548 cm^3
• 极化性: 32.059845 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: 2.41
• LOG S: -5.33
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5