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

• ChemBase编号: 339032
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H21N5O/c1-18(2)15-4-3-12(7-16-15)9-19-10-13-8-17-20(5-6-21)14(13)11-19/h3-4,7-8,21H,5-6,9-11H2,1-2H3
• InChIKey: IBKJBVDGTQXGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{[6-(dimethylamino)pyridin-3-yl]methyl}-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): 0.08490091
• LogD (pH = 7.4): 0.52343273
• Log P: 0.53293115
• 摩尔折射率: 95.4263 cm^3
• 极化性: 31.189806 Å^3
• 极化表面积: 57.42 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: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: 0.24
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5