N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 629899
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)Cc1cc(c(c(c1)OC)OC)OC)(C)C
• Canonical SMILES: COc1cc(CC(=O)NC2CC(C)(C)Cc3c2cnn3c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C26H31N3O4/c1-26(2)14-20(19-16-27-29(21(19)15-26)18-9-7-6-8-10-18)28-24(30)13-17-11-22(31-3)25(33-5)23(12-17)32-4/h6-12,16,20H,13-15H2,1-5H3,(H,28,30)
• InChIKey: BMUNXUCSCRUSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.112127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7048821
• LogD (pH = 7.4): 3.7049572
• Log P: 3.7049582
• 摩尔折射率: 127.6854 cm^3
• 极化性: 49.680412 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.57
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4