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

• ChemBase编号: 319869
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H17N3O2S/c1-10(19)14-4-11(9-20-14)6-16-7-12-5-15-17(2-3-18)13(12)8-16/h4-5,9,18H,2-3,6-8H2,1H3
• InChIKey: CFKYLWCODLULGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.789787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46431565
• LogD (pH = 7.4): 0.51790327
• Log P: 0.51863104
• 摩尔折射率: 90.1338 cm^3
• 极化性: 29.701378 Å^3
• 极化表面积: 58.36 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: -0.77
• LOG S: 0.34
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5