1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 851386
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCc1c[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H19F2N5O/c20-15-5-4-13(8-16(15)21)19-14-11-26(7-6-17(14)24-25-19)18(27)3-1-2-12-9-22-23-10-12/h4-5,8-10H,1-3,6-7,11H2,(H,22,23)(H,24,25)
• InChIKey: ZAFTVBJZWWDQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-[4-(1H-pyrazol-4-yl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.855051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5228207
• LogD (pH = 7.4): 2.5230467
• Log P: 2.5230498
• 摩尔折射率: 98.6651 cm^3
• 极化性: 37.19889 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.79
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5