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

• ChemBase编号: 792890
• 分子式: C16H20N6O4
• 平均质量: 360.3678
• 单一同位素质量: 360.15460315
• SMILES: c12c(nn(c1CCN(C(=O)Nc1c(nc(cc1)OC)OC)C2)C)C(=O)N
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N1CCc2c(C1)c(nn2C)C(=O)N
• InChI: InChI=1S/C16H20N6O4/c1-21-11-6-7-22(8-9(11)13(20-21)14(17)23)16(24)18-10-4-5-12(25-2)19-15(10)26-3/h4-5H,6-8H2,1-3H3,(H2,17,23)(H,18,24)
• InChIKey: IMNAORFPZDHFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.274349
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10066349
• LogD (pH = 7.4): 0.10062019
• Log P: 0.100674845
• 摩尔折射率: 106.3075 cm^3
• 极化性: 34.59193 Å^3
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.36
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 4