N3,N3-dimethyl-N5-(2-methylquinolin-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide

• ChemBase编号: 667970
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2c([nH]n1)CCN(C(=O)Nc1c3c(nc(cc3)C)ccc1)C2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C20H22N6O2/c1-12-7-8-13-15(21-12)5-4-6-16(13)22-20(28)26-10-9-17-14(11-26)18(24-23-17)19(27)25(2)3/h4-8H,9-11H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: SLXIPHACGCILPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3,N3-dimethyl-N5-(2-methylquinolin-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide
• IUPAC传统名: N3,N3-dimethyl-N5-(2-methylquinolin-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide
• 别名: N~3~,N~3~-dimethyl-N~5~-(2-methylquinolin-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 10.314778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9703396
• LogD (pH = 7.4): 1.0557432
• Log P: 1.0574757
• 摩尔折射率: 108.0012 cm^3
• 极化性: 40.599236 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.42
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 2