N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 722319
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(F)(F)F)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCC(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-12-8-13(2)10-14(9-12)25-17-5-3-4-16(15(17)11-23-25)24-18(26)6-7-19(20,21)22/h8-11,16H,3-7H2,1-2H3,(H,24,26)
• InChIKey: ZGDWONRWCMNVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,4,4-trifluorobutanamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.027881
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.118594
• LogD (pH = 7.4): 4.118673
• Log P: 4.1186748
• 摩尔折射率: 94.6438 cm^3
• 极化性: 35.24798 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: 3.21
• LOG S: -6.6
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4