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

• ChemBase编号: 646635
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: n1(c2c(C(NC(=O)c3c(c(c(cc3)OC)OC)OC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H31N3O4/c1-16-9-7-8-10-20(16)29-21-14-26(2,3)13-19(18(21)15-27-29)28-25(30)17-11-12-22(31-4)24(33-6)23(17)32-5/h7-12,15,19H,13-14H2,1-6H3,(H,28,30)
• InChIKey: ZXLOVQQNWVJKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2,3,4-trimethoxybenzamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.934137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2381387
• LogD (pH = 7.4): 4.238213
• Log P: 4.238214
• 摩尔折射率: 128.6752 cm^3
• 极化性: 49.38909 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.75
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3