4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]butanamide

• ChemBase编号: 387093
• 分子式: C19H21F4N3O
• 平均质量: 383.3831528
• 单一同位素质量: 383.16207519
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCC(F)(F)F)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCC(F)(F)F
• InChI: InChI=1S/C19H21F4N3O/c1-18(2)9-15(25-17(27)7-8-19(21,22)23)14-11-24-26(16(14)10-18)13-5-3-12(20)4-6-13/h3-6,11,15H,7-10H2,1-2H3,(H,25,27)
• InChIKey: YWCNSNIANXJPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]butanamide
• 别名: 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]butanamide

理论计算性质

JChem

• Acid pKa: 12.341105
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8215241
• LogD (pH = 7.4): 3.8215947
• Log P: 3.8216002
• 摩尔折射率: 93.8015 cm^3
• 极化性: 35.169365 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: 3.6
• LOG S: -6.57
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4