N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,3,3-trifluoropropanamide

• ChemBase编号: 528107
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CC(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H24F3N3O/c1-19(2,3)13-7-9-14(10-8-13)26-17-6-4-5-16(15(17)12-24-26)25-18(27)11-20(21,22)23/h7-10,12,16H,4-6,11H2,1-3H3,(H,25,27)
• InChIKey: CUFCMIUPLMJLOI-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]-3,3,3-trifluoropropanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,3,3-trifluoropropanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,3,3-trifluoropropanamide

理论计算性质

JChem

• Acid pKa: 9.924142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.36649
• LogD (pH = 7.4): 4.3654203
• Log P: 4.3665853
• 摩尔折射率: 98.7755 cm^3
• 极化性: 37.14436 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.68
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4