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

• ChemBase编号: 521561
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1sc(cc1)C1OCCCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C17H23N3O2S/c21-7-6-20-15-12-19(10-13(15)9-18-20)11-14-4-5-17(23-14)16-3-1-2-8-22-16/h4-5,9,16,21H,1-3,6-8,10-12H2
• InChIKey: DBXBCLXAQCMROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[5-(oxan-2-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-(oxan-2-yl)thiophen-2-yl]methyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4017245
• LogD (pH = 7.4): 1.8685089
• Log P: 1.8793329
• 摩尔折射率: 102.8944 cm^3
• 极化性: 35.10487 Å^3
• 极化表面积: 50.52 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: 0.39
• LOG S: -0.96
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5