2-[5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 464984
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H23N5O2/c23-7-6-22-15-11-21(10-13(15)8-19-22)17(24)14-9-18-20-16(14)12-4-2-1-3-5-12/h8-9,12,23H,1-7,10-11H2,(H,18,20)
• InChIKey: CXFMRMBYDCXYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 11.137512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9535927
• LogD (pH = 7.4): 0.9536733
• Log P: 0.9537542
• 摩尔折射率: 102.6513 cm^3
• 极化性: 33.831055 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.18
• LOG S: -3.07
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4