4-{3-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 368389
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(CN(C(=O)c3cc(CCC(O)(C)C)ccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-19(2,25)7-6-14-4-3-5-15(10-14)18(24)21-12-16-11-20-22(8-9-23)17(16)13-21/h3-5,10-11,23,25H,6-9,12-13H2,1-2H3
• InChIKey: GCHGLPPHGDVNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.088902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0676786
• LogD (pH = 7.4): 1.067729
• Log P: 1.0677296
• 摩尔折射率: 108.3991 cm^3
• 极化性: 36.49453 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.59
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6