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

• ChemBase编号: 487042
• 分子式: C27H28N6O3
• 平均质量: 484.54962
• 单一同位素质量: 484.22228879
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(nc3c1cccc3)c1ccncc1)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C27H28N6O3/c1-32-24-10-14-33(17-21(24)25(31-32)26(34)29-11-5-15-36-2)27(35)20-16-23(18-8-12-28-13-9-18)30-22-7-4-3-6-19(20)22/h3-4,6-9,12-13,16H,5,10-11,14-15,17H2,1-2H3,(H,29,34)
• InChIKey: SBGSFBXMKBCJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-5-[2-(pyridin-4-yl)quinoline-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-(pyridin-4-yl)quinoline-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-1-methyl-5-{[2-(4-pyridinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5824319
• LogD (pH = 7.4): 1.6007288
• Log P: 1.6009684
• 摩尔折射率: 147.7839 cm^3
• 极化性: 53.685997 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.6
• LOG S: -6.18
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6