N-(3-methoxypropyl)-1-methyl-5-(2,5,7-trimethylquinoline-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 463292
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(nc(c1)C)cc(cc3C)C)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc2c1c(C)cc(c2)C)C
• InChI: InChI=1S/C25H31N5O3/c1-15-11-16(2)22-18(13-17(3)27-20(22)12-15)25(32)30-9-7-21-19(14-30)23(28-29(21)4)24(31)26-8-6-10-33-5/h11-13H,6-10,14H2,1-5H3,(H,26,31)
• InChIKey: AWYGICFITCZXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-5-(2,5,7-trimethylquinoline-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-5-(2,5,7-trimethylquinoline-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-1-methyl-5-[(2,5,7-trimethyl-4-quinolinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9170943
• LogD (pH = 7.4): 1.9434314
• Log P: 1.9437782
• 摩尔折射率: 139.8505 cm^3
• 极化性: 48.923687 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -7.51
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5