N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3,6-trifluorobenzamide

• ChemBase编号: 843758
• 分子式: C22H20F3N3O
• 平均质量: 399.4089096
• 单一同位素质量: 399.15584694
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(c(ccc1F)F)F)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1c(F)ccc(c1F)F)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H20F3N3O/c1-12-5-3-7-18(13(12)2)28-19-8-4-6-17(14(19)11-26-28)27-22(29)20-15(23)9-10-16(24)21(20)25/h3,5,7,9-11,17H,4,6,8H2,1-2H3,(H,27,29)
• InChIKey: MYGQTGRFFVNSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3,6-trifluorobenzamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,6-trifluorobenzamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3,6-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.19256
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.065608
• LogD (pH = 7.4): 5.065626
• Log P: 5.065689
• 摩尔折射率: 105.9523 cm^3
• 极化性: 38.958893 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.29
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3