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

• ChemBase编号: 357893
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-15-11-16(2)13-18(12-15)25-21-10-6-9-20(19(21)14-23-25)24-22(26)17-7-4-3-5-8-17/h3-5,7-8,11-14,20H,6,9-10H2,1-2H3,(H,24,26)
• InChIKey: SJKNXZKKGSGFFI-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]benzamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.965187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.637502
• LogD (pH = 7.4): 4.6375823
• Log P: 4.6375833
• 摩尔折射率: 105.3031 cm^3
• 极化性: 39.93496 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.75
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3