N5-(3-fluorophenyl)-N3,N3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide

• ChemBase编号: 318648
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: c1(c2c([nH]n1)CCN(C(=O)Nc1cc(F)ccc1)C2)C(=O)N(C)C
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C16H18FN5O2/c1-21(2)15(23)14-12-9-22(7-6-13(12)19-20-14)16(24)18-11-5-3-4-10(17)8-11/h3-5,8H,6-7,9H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: NQJBBQXGOFQMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(3-fluorophenyl)-N3,N3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(3-fluorophenyl)-N3,N3-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide
• 别名: N~5~-(3-fluorophenyl)-N~3~,N~3~-dimethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 10.315433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91114527
• LogD (pH = 7.4): 0.91063833
• Log P: 0.9111527
• 摩尔折射率: 89.7048 cm^3
• 极化性: 31.984554 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.33
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2