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

• ChemBase编号: 324796
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: c1(c(CNC(=O)Cn2nccc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Cn1cccn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H14F2N4O2/c18-14-5-4-13(9-15(14)19)25-17-12(3-1-6-20-17)10-21-16(24)11-23-8-2-7-22-23/h1-9H,10-11H2,(H,21,24)
• InChIKey: XWZDHMPLMREDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.111432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1825945
• LogD (pH = 7.4): 2.1827688
• Log P: 2.182772
• 摩尔折射率: 97.2077 cm^3
• 极化性: 32.329746 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6