N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 748666
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(NC(=O)N2Cc3c(C2)cnn3Cc2ccc(F)cc2)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN6O/c1-4-17-13(2)24-25(3)19(17)23-20(28)26-11-15-9-22-27(18(15)12-26)10-14-5-7-16(21)8-6-14/h5-9H,4,10-12H2,1-3H3,(H,23,28)
• InChIKey: SMVKQMIARKWMAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.6214757
• LogD (pH = 7.4): 2.6220038
• Log P: 2.6220107
• 摩尔折射率: 128.5586 cm^3
• 极化性: 38.843662 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.70782
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.73
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1