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

• ChemBase编号: 514571
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1oc(cc1)SC1CCCCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C18H25N3O2S/c22-9-8-21-17-13-20(11-14(17)10-19-21)12-15-6-7-18(23-15)24-16-4-2-1-3-5-16/h6-7,10,16,22H,1-5,8-9,11-13H2
• InChIKey: BAXMZWUHFSCNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{[5-(cyclohexylthio)-2-furyl]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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2146318
• LogD (pH = 7.4): 2.4143264
• Log P: 2.4175715
• 摩尔折射率: 108.3568 cm^3
• 极化性: 37.519238 Å^3
• 极化表面积: 54.43 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: 1
• Log P: 2.2
• LOG S: -2.6
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 6