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

• ChemBase编号: 829357
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(ccc(c1)OC)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C)OC
• InChI: InChI=1S/C24H27N3O3/c1-15-10-16(2)12-17(11-15)27-22-7-5-6-21(20(22)14-25-27)26-24(28)19-13-18(29-3)8-9-23(19)30-4/h8-14,21H,5-7H2,1-4H3,(H,26,28)
• InChIKey: FXMXEBHEBMSMKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.32216
• LogD (pH = 7.4): 4.3222394
• Log P: 4.322241
• 摩尔折射率: 118.2295 cm^3
• 极化性: 44.948883 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.59
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3