2-[5-(1-phenylcyclopropanecarbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 374412
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C1(C(=O)N2Cc3c(C2)cnn3CCO)(CC1)c1ccccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C17H19N3O2/c21-9-8-20-15-12-19(11-13(15)10-18-20)16(22)17(6-7-17)14-4-2-1-3-5-14/h1-5,10,21H,6-9,11-12H2
• InChIKey: ZSMLCUIRJYJNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-phenylcyclopropanecarbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(1-phenylcyclopropanecarbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(1-phenylcyclopropyl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0200869
• LogD (pH = 7.4): 1.0201372
• Log P: 1.0201379
• 摩尔折射率: 94.4949 cm^3
• 极化性: 31.747784 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.75
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4