3-(2,6-difluorophenyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 615521
• 分子式: C15H16F2N4O
• 平均质量: 306.3105464
• 单一同位素质量: 306.12921759
• SMILES: c12c(n[nH]c2CCN(C(=O)N(C)C)C1)c1c(F)cccc1F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1c(F)cccc1F)N(C)C
• InChI: InChI=1S/C15H16F2N4O/c1-20(2)15(22)21-7-6-12-9(8-21)14(19-18-12)13-10(16)4-3-5-11(13)17/h3-5H,6-8H2,1-2H3,(H,18,19)
• InChIKey: MJBFQYCYTMQDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-difluorophenyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-(2,6-difluorophenyl)-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 3-(2,6-difluorophenyl)-N,N-dimethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.91526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6091827
• LogD (pH = 7.4): 1.6091821
• Log P: 1.6091952
• 摩尔折射率: 79.5239 cm^3
• 极化性: 30.123127 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1