2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methylpyridin-2-yl)acetamide

• ChemBase编号: 603225
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)Nc1ncc(cc1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccc(cn1)C)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H19F2N5O/c1-12-2-5-18(23-9-12)24-19(28)11-27-7-6-17-14(10-27)20(26-25-17)13-3-4-15(21)16(22)8-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,26)(H,23,24,28)
• InChIKey: DNGJMJOYUJXJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methylpyridin-2-yl)acetamide
• 别名: 2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methylpyridin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.946369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.318474
• LogD (pH = 7.4): 3.0463355
• Log P: 3.070986
• 摩尔折射率: 104.3423 cm^3
• 极化性: 38.995033 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4