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

• ChemBase编号: 773390
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c12c(CN(c3nc(c(cc3C#N)C(=O)OC)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)c(cc1C#N)C(=O)OC
• InChI: InChI=1S/C16H17N5O3/c1-10-13(16(23)24-2)5-11(6-17)15(19-10)20-8-12-7-18-21(3-4-22)14(12)9-20/h5,7,22H,3-4,8-9H2,1-2H3
• InChIKey: JDOBVDXGBMXQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58233804
• LogD (pH = 7.4): 0.5824759
• Log P: 0.5824777
• 摩尔折射率: 99.222 cm^3
• 极化性: 32.24026 Å^3
• 极化表面积: 104.27 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.45
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 5