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

• ChemBase编号: 530468
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c25-10-9-24-20-14-23(13-17(20)11-22-24)12-16-4-6-19(7-5-16)26-15-18-3-1-2-8-21-18/h1-8,11,25H,9-10,12-15H2
• InChIKey: UPINXRRZEAUZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96222395
• LogD (pH = 7.4): 1.466593
• Log P: 1.4787035
• 摩尔折射率: 111.2378 cm^3
• 极化性: 38.472355 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: 0.32
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7