1-{6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 850288
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c12c(CN(C2)c2ncc(C(=O)C)cc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C14H16N4O2/c1-10(20)11-2-3-14(15-6-11)17-8-12-7-16-18(4-5-19)13(12)9-17/h2-3,6-7,19H,4-5,8-9H2,1H3
• InChIKey: HUNCEWNBSHKJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.3105755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03611002
• LogD (pH = 7.4): 0.14754309
• Log P: 0.14918189
• 摩尔折射率: 87.2864 cm^3
• 极化性: 27.904142 Å^3
• 极化表面积: 71.25 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: 1
• Log P: -0.32
• LOG S: -0.91
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4