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

• ChemBase编号: 744563
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1nc2c(c(c1)O)cc(cc2)F)C(=O)N(C)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C19H20FN5O2/c1-24(2)19(27)18-14-10-25(6-5-16(14)22-23-18)9-12-8-17(26)13-7-11(20)3-4-15(13)21-12/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: KEVXGCQQWLORGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1141491
• LogD (pH = 7.4): 1.4278142
• Log P: 1.4365938
• 摩尔折射率: 100.2944 cm^3
• 极化性: 38.220703 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.13
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3