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

• ChemBase编号: 596161
• 分子式: C14H13ClFN3O2
• 平均质量: 309.7233232
• 单一同位素质量: 309.06803257
• SMILES: c12c(CN(C(=O)c3cc(c(cc3)F)Cl)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H13ClFN3O2/c15-11-5-9(1-2-12(11)16)14(21)18-7-10-6-17-19(3-4-20)13(10)8-18/h1-2,5-6,20H,3-4,7-8H2
• InChIKey: OOWMWBRMPVGCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-chloro-4-fluorobenzoyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(3-chloro-4-fluorobenzoyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(3-chloro-4-fluorobenzoyl)-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): 1.1513934
• LogD (pH = 7.4): 1.1514438
• Log P: 1.1514444
• 摩尔折射率: 88.1914 cm^3
• 极化性: 28.44419 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: 0.27
• LOG S: -3.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3