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

• ChemBase编号: 649964
• 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)COc1ccc(cc1)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H27N3O3/c1-16-11-17(2)13-18(12-16)27-23-6-4-5-22(21(23)14-25-27)26-24(28)15-30-20-9-7-19(29-3)8-10-20/h7-14,22H,4-6,15H2,1-3H3,(H,26,28)
• InChIKey: JEVUMUOMJLBNKT-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-(4-methoxyphenoxy)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-methoxyphenoxy)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.3337965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.14256
• LogD (pH = 7.4): 4.1426396
• Log P: 4.142641
• 摩尔折射率: 117.0579 cm^3
• 极化性: 45.166794 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.04
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5