1-[(4-fluorophenyl)methyl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 753514
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c12c(CN(C(=O)Nc3nnn(c3)C(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C18H20FN7O/c1-12(2)25-11-17(22-23-25)21-18(27)24-9-14-7-20-26(16(14)10-24)8-13-3-5-15(19)6-4-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,27)
• InChIKey: JYRFBIQOUDNWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-(1-isopropyl-1,2,3-triazol-4-yl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8478565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4302738
• LogD (pH = 7.4): 2.4301765
• Log P: 2.430324
• 摩尔折射率: 122.9095 cm^3
• 极化性: 36.327072 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 0.24
• LOG S: -3.41
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4