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

• ChemBase编号: 546893
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1c(C)cccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Cc1ccccc1C)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H27N3O/c1-16-11-17(2)13-20(12-16)27-23-10-6-9-22(21(23)15-25-27)26-24(28)14-19-8-5-4-7-18(19)3/h4-5,7-8,11-13,15,22H,6,9-10,14H2,1-3H3,(H,26,28)
• InChIKey: UMKQTCIRAWVHTD-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-(2-methylphenyl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-methylphenyl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.580828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.131089
• LogD (pH = 7.4): 5.131169
• Log P: 5.13117
• 摩尔折射率: 114.3957 cm^3
• 极化性: 43.76921 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -7.14
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4