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

• ChemBase编号: 400209
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H27N3O3/c1-15-11-12-17(13-16(15)2)27-21-9-6-8-20(19(21)14-25-27)26-24(28)18-7-5-10-22(29-3)23(18)30-4/h5,7,10-14,20H,6,8-9H2,1-4H3,(H,26,28)
• InChIKey: HFJDXVYYUMGPFQ-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]-2,3-dimethoxybenzamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dimethoxybenzamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.805953
• 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: 44.94966 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: 4.38
• LOG S: -6.37
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3