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

• ChemBase编号: 538292
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H18N4O4/c23-8-7-22-15-5-6-21(10-13(15)16(20-22)18(25)26)17(24)12-9-19-14-4-2-1-3-11(12)14/h1-4,9,19,23H,5-8,10H2,(H,25,26)
• InChIKey: JSEBNEVZFBCABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-(1H-indole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxyethyl)-5-(1H-indole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(2-hydroxyethyl)-5-(1H-indol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1320097
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7345339
• LogD (pH = 7.4): -2.8498862
• Log P: 0.60685277
• 摩尔折射率: 106.0063 cm^3
• 极化性: 36.155815 Å^3
• 极化表面积: 111.45 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: 5
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.28
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 4