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

• ChemBase编号: 864261
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(c(cc1)OC)F)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C23H24FN3O2/c1-14-6-4-8-20(15(14)2)27-21-9-5-7-19(17(21)13-25-27)26-23(28)16-10-11-22(29-3)18(24)12-16/h4,6,8,10-13,19H,5,7,9H2,1-3H3,(H,26,28)
• InChIKey: DSTAGACKXTVTHR-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]-3-fluoro-4-methoxybenzamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-fluoro-4-methoxybenzamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-fluoro-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.434574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6225333
• LogD (pH = 7.4): 4.622613
• Log P: 4.622614
• 摩尔折射率: 111.9827 cm^3
• 极化性: 42.082905 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.66
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3