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

• ChemBase编号: 715270
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c12c(CN(C(=O)c3cnc(nc3)c3cnccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H16N6O2/c24-5-4-23-15-11-22(10-14(15)9-21-23)17(25)13-7-19-16(20-8-13)12-2-1-3-18-6-12/h1-3,6-9,24H,4-5,10-11H2
• InChIKey: COZNTAWHSAHHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58538455
• LogD (pH = 7.4): -0.5771269
• Log P: -0.5770204
• 摩尔折射率: 113.0887 cm^3
• 极化性: 34.356915 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -1.83
• LOG S: -1.4
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4