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

• ChemBase编号: 492766
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: N1(c2c(C(=O)N)ccc(n2)C)Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C14H17N5O2/c1-9-2-3-11(13(15)21)14(17-9)18-7-10-6-16-19(4-5-20)12(10)8-18/h2-3,6,20H,4-5,7-8H2,1H3,(H2,15,21)
• InChIKey: GPSMRMZGICZFTK-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-carboxamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.011758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90096635
• LogD (pH = 7.4): -0.437394
• Log P: -0.42645517
• 摩尔折射率: 90.5535 cm^3
• 极化性: 28.79506 Å^3
• 极化表面积: 97.27 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: 4
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.79
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4