2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-(3-methylphenyl)pyridine-3-carboxylic acid

• ChemBase编号: 358258
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(N2Cc3c(C2)cnn3CCO)c(C(=O)O)ccc(n1)c1cc(ccc1)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(ccc1C(=O)O)c1cccc(c1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-3-2-4-14(9-13)17-6-5-16(20(26)27)19(22-17)23-11-15-10-21-24(7-8-25)18(15)12-23/h2-6,9-10,25H,7-8,11-12H2,1H3,(H,26,27)
• InChIKey: GIEJFUKCRYYQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-(3-methylphenyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-(3-methylphenyl)pyridine-3-carboxylic acid
• 别名: 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-(3-methylphenyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7197983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1404921
• LogD (pH = 7.4): -0.2078332
• Log P: 1.3271244
• 摩尔折射率: 113.9452 cm^3
• 极化性: 39.179718 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5