N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3,3,3-trifluoropropanamide

• ChemBase编号: 691985
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CC(F)(F)F)(C)C
• Canonical SMILES: O=C(CC(F)(F)F)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H20F3N3O/c1-17(2)8-14(23-16(25)10-18(19,20)21)13-11-22-24(15(13)9-17)12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,23,25)
• InChIKey: KQONOFKWLKOAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.111266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4085095
• LogD (pH = 7.4): 3.4078321
• Log P: 3.408595
• 摩尔折射率: 89.1333 cm^3
• 极化性: 33.569103 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: 4.07
• LOG S: -5.84
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3