N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 692654
• 分子式: C15H13F5N4O2
• 平均质量: 376.281336
• 单一同位素质量: 376.09586678
• SMILES: c12c(CN(C(=O)Nc3cc(c(C(F)(F)F)c(c3)F)F)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C15H13F5N4O2/c16-10-3-9(4-11(17)13(10)15(18,19)20)22-14(26)23-6-8-5-21-24(1-2-25)12(8)7-23/h3-5,25H,1-2,6-7H2,(H,22,26)
• InChIKey: IFWBXPXJMVAGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.388961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6214237
• LogD (pH = 7.4): 1.6214699
• Log P: 1.6214747
• 摩尔折射率: 94.038 cm^3
• 极化性: 29.073483 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.5
• LOG S: -3.22
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4