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

• ChemBase编号: 507852
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c12c(CN(c3c(C#N)ccc(n3)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)ccc1C#N
• InChI: InChI=1S/C14H15N5O/c1-10-2-3-11(6-15)14(17-10)18-8-12-7-16-19(4-5-20)13(12)9-18/h2-3,7,20H,4-5,8-9H2,1H3
• InChIKey: LWUZVSULJYHJLN-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-carbonitrile
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5751547
• LogD (pH = 7.4): 0.5789521
• Log P: 0.5790007
• 摩尔折射率: 87.1967 cm^3
• 极化性: 27.75893 Å^3
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.47
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3