N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,3,3-trifluoropropanamide

• ChemBase编号: 657178
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: n1(c2c(C(NC(=O)CC(F)(F)F)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(CC(F)(F)F)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C19H22F3N3O/c1-12-6-4-5-7-15(12)25-16-9-18(2,3)8-14(13(16)11-23-25)24-17(26)10-19(20,21)22/h4-7,11,14H,8-10H2,1-3H3,(H,24,26)
• InChIKey: CKABDCLCKXAPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,3,3-trifluoropropanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3,3,3-trifluoropropanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,3,3-trifluoropropanamide

理论计算性质

JChem

• Acid pKa: 10.18023
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9219327
• LogD (pH = 7.4): 3.921363
• Log P: 3.9220164
• 摩尔折射率: 94.1745 cm^3
• 极化性: 35.32088 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.16
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3