5-[2-(dimethylamino)propanoyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 497899
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12c(nn(c1CCN(C(=O)C(N(C)C)C)C2)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C(N(C)C)C)C(=O)O
• InChI: InChI=1S/C20H26N4O4/c1-13(22(2)3)19(25)23-10-9-17-16(12-23)18(20(26)27)21-24(17)11-14-5-7-15(28-4)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,26,27)
• InChIKey: GAZYYZCSIWEPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)propanoyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(dimethylamino)propanoyl]-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[2-(dimethylamino)propanoyl]-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.131663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3582109
• LogD (pH = 7.4): -1.4727912
• Log P: -1.3602905
• 摩尔折射率: 116.9557 cm^3
• 极化性: 40.114044 Å^3
• 极化表面积: 87.9 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: 0.96
• LOG S: -2.84
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6