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

• ChemBase编号: 430874
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: N1(c2c(C(=O)O)ccc(n2)C)Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C14H16N4O3/c1-9-2-3-11(14(20)21)13(16-9)17-7-10-6-15-18(4-5-19)12(10)8-17/h2-3,6,19H,4-5,7-8H2,1H3,(H,20,21)
• InChIKey: VVQWTCGQGHTTQN-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-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6552613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7382462
• LogD (pH = 7.4): -2.1829274
• Log P: -1.730502
• 摩尔折射率: 88.7313 cm^3
• 极化性: 28.311043 Å^3
• 极化表面积: 91.48 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: -0.7
• LOG S: -0.7
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4