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

• ChemBase编号: 734900
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CC(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H20F3N3O/c1-11-6-7-13(8-12(11)2)24-16-5-3-4-15(14(16)10-22-24)23-17(25)9-18(19,20)21/h6-8,10,15H,3-5,9H2,1-2H3,(H,23,25)
• InChIKey: KDDNVDDNNDKGKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1570635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.848282
• LogD (pH = 7.4): 3.8476832
• Log P: 3.8483717
• 摩尔折射率: 90.192 cm^3
• 极化性: 33.42215 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: 3.98
• LOG S: -6.08
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3