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

• ChemBase编号: 456828
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C15H17N5OS/c21-6-5-20-14-10-19(8-11(14)7-17-20)9-12-1-2-15(22-12)13-3-4-16-18-13/h1-4,7,21H,5-6,8-10H2,(H,16,18)
• InChIKey: YZYQAMNKSBSNDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.341028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61140764
• LogD (pH = 7.4): 1.2744989
• Log P: 1.2949493
• 摩尔折射率: 97.9667 cm^3
• 极化性: 33.69206 Å^3
• 极化表面积: 69.97 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: 2
• Log P: 0.03
• LOG S: -1.83
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5