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

• ChemBase编号: 522267
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(c(cc1)C)cccc3)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1ccc(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C21H21N3O4/c1-13-6-7-16(15-5-3-2-4-14(13)15)20(26)23-9-8-18-17(12-23)19(21(27)28)22-24(18)10-11-25/h2-7,25H,8-12H2,1H3,(H,27,28)
• InChIKey: VWYWWSFNMFJMGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.13202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33039784
• LogD (pH = 7.4): -1.4457496
• Log P: 2.010989
• 摩尔折射率: 116.4112 cm^3
• 极化性: 40.187653 Å^3
• 极化表面积: 95.66 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: 2
• Log P: 0.81
• LOG S: -2.66
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4