2-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 703554
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c12c(CN(C(=O)c3sc4c(c3)CCCCC4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C17H21N3O2S/c21-7-6-20-14-11-19(10-13(14)9-18-20)17(22)16-8-12-4-2-1-3-5-15(12)23-16/h8-9,21H,1-7,10-11H2
• InChIKey: OPEGOHXLRRVPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3467906
• LogD (pH = 7.4): 2.3468409
• Log P: 2.3468416
• 摩尔折射率: 102.0814 cm^3
• 极化性: 33.760593 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3