N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 419884
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCC(F)(F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCC(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-20(2,3)14-7-9-15(10-8-14)27-18-6-4-5-17(16(18)13-25-27)26-19(28)11-12-21(22,23)24/h7-10,13,17H,4-6,11-12H2,1-3H3,(H,26,28)
• InChIKey: LOQPVIAUDYZKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,4,4-trifluorobutanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.752124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6368074
• LogD (pH = 7.4): 4.6368856
• Log P: 4.636888
• 摩尔折射率: 103.2273 cm^3
• 极化性: 38.972363 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -7.05
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5