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

• ChemBase编号: 862891
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H25N5O/c24-7-6-23-17-13-22(12-16(17)10-21-23)11-14-8-19-18(20-9-14)15-4-2-1-3-5-15/h8-10,15,24H,1-7,11-13H2
• InChIKey: UJBZRYCWAATCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2-cyclohexylpyrimidin-5-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[(2-cyclohexylpyrimidin-5-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): 1.3316504
• LogD (pH = 7.4): 1.4703674
• Log P: 1.4724563
• 摩尔折射率: 105.332 cm^3
• 极化性: 35.720074 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.87
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5