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

• ChemBase编号: 488304
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C17H23N3OS/c21-8-7-20-16-12-19(10-14(16)9-18-20)11-15-5-6-17(22-15)13-3-1-2-4-13/h5-6,9,13,21H,1-4,7-8,10-12H2
• InChIKey: QXUGMZAHOJVNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(5-cyclopentylthiophen-2-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(5-cyclopentylthiophen-2-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[(5-cyclopentyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.012003
• LogD (pH = 7.4): 2.7391157
• Log P: 2.7638435
• 摩尔折射率: 101.1827 cm^3
• 极化性: 34.31825 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.06
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5