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

• ChemBase编号: 462202
• 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)COc1c(OC)cccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccccc1OCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C24H27N3O3/c1-16-8-6-10-20(17(16)2)27-21-11-7-9-19(18(21)14-25-27)26-24(28)15-30-23-13-5-4-12-22(23)29-3/h4-6,8,10,12-14,19H,7,9,11,15H2,1-3H3,(H,26,28)
• InChIKey: DDIZMACDPFKYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-methoxyphenoxy)acetamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.347007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1425605
• LogD (pH = 7.4): 4.1426396
• Log P: 4.142641
• 摩尔折射率: 117.0579 cm^3
• 极化性: 45.168945 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: 4.19
• LOG S: -5.71
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5