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

• ChemBase编号: 550832
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(NC(=O)C)ccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H26N4O2/c1-15-10-16(2)12-20(11-15)28-23-9-5-8-22(21(23)14-25-28)27-24(30)18-6-4-7-19(13-18)26-17(3)29/h4,6-7,10-14,22H,5,8-9H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: XDGRVPHQRCNMHU-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]-3-acetamidobenzamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-acetamidobenzamide
• 别名: 3-(acetylamino)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.904393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8752127
• LogD (pH = 7.4): 3.8752923
• Log P: 3.8752935
• 摩尔折射率: 120.1661 cm^3
• 极化性: 44.79254 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 3.94
• LOG S: -7.19
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4