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

• ChemBase编号: 663625
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc2c1cc(C)cc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C29H31N5O3/c1-5-30-28(35)27-24-17-33(29(36)23-14-19(3)31-25-10-9-18(2)13-22(23)25)12-11-26(24)34(32-27)16-20-7-6-8-21(15-20)37-4/h6-10,13-15H,5,11-12,16-17H2,1-4H3,(H,30,35)
• InChIKey: AQQSSCLXHZJJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylquinoline-4-carbonyl)-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylquinoline-4-carbonyl)-N-ethyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2,6-dimethyl-4-quinolinyl)carbonyl]-N-ethyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3359551
• LogD (pH = 7.4): 3.3409185
• Log P: 3.3409822
• 摩尔折射率: 154.7248 cm^3
• 极化性: 54.893635 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: 3.75
• LOG S: -7.2
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4