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

• ChemBase编号: 627714
• 分子式: C16H14F3N5O2
• 平均质量: 365.3098696
• 单一同位素质量: 365.10995937
• SMILES: c12c(CN(C(=O)c3cc4nc([nH]c4cc3)C(F)(F)F)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O2/c17-16(18,19)15-21-11-2-1-9(5-12(11)22-15)14(26)23-7-10-6-20-24(3-4-25)13(10)8-23/h1-2,5-6,25H,3-4,7-8H2,(H,21,22)
• InChIKey: GUFBIGLJLUSWKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.729797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9459152
• LogD (pH = 7.4): 0.9289681
• Log P: 0.9463494
• 摩尔折射率: 97.5316 cm^3
• 极化性: 32.248135 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.59
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4