N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 377658
• 分子式: C20H14F2N4O2
• 平均质量: 380.3475664
• 单一同位素质量: 380.10848215
• SMILES: c1(c2n(nc1)cccc2)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1cnn2c1cccc2)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H14F2N4O2/c21-16-7-6-14(10-17(16)22)28-20-13(4-3-8-23-20)11-24-19(27)15-12-25-26-9-2-1-5-18(15)26/h1-10,12H,11H2,(H,24,27)
• InChIKey: PRPSOOARNPKWMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4643729
• LogD (pH = 7.4): 3.4644473
• Log P: 3.4644487
• 摩尔折射率: 109.3958 cm^3
• 极化性: 37.026474 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.96
• LOG S: -4.5
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5