1-(2-hydroxyethyl)-5-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 763567
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12c(nn(c1CCN(C(=O)C1N(Cc3c(C1)cccc3)C)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)C1Cc2ccccc2CN1C)C(=O)O
• InChI: InChI=1S/C20H24N4O4/c1-22-11-14-5-3-2-4-13(14)10-17(22)19(26)23-7-6-16-15(12-23)18(20(27)28)21-24(16)8-9-25/h2-5,17,25H,6-12H2,1H3,(H,27,28)
• InChIKey: BKLGKDKYNGRKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxyethyl)-5-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(2-hydroxyethyl)-5-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.051759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1934028
• LogD (pH = 7.4): -2.5666008
• Log P: -2.189236
• 摩尔折射率: 115.3458 cm^3
• 极化性: 39.338165 Å^3
• 极化表面积: 98.9 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: 0.13
• LOG S: -3.42
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 4