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

• ChemBase编号: 650308
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1ccc(cc1)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H27N3O2/c1-16-11-17(2)13-19(12-16)27-23-6-4-5-22(21(23)15-25-27)26-24(28)14-18-7-9-20(29-3)10-8-18/h7-13,15,22H,4-6,14H2,1-3H3,(H,26,28)
• InChIKey: ZTZIMUOTOLANJF-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-methoxyphenyl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-methoxyphenyl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.352755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4599967
• LogD (pH = 7.4): 4.4600763
• Log P: 4.4600773
• 摩尔折射率: 115.8177 cm^3
• 极化性: 44.50005 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.6
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4