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

• ChemBase编号: 400884
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1c(ccc(c1)OC)OC)(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1)OC
• InChI: InChI=1S/C24H27N3O3/c1-24(2)13-20(26-23(28)18-12-17(29-3)10-11-22(18)30-4)19-15-25-27(21(19)14-24)16-8-6-5-7-9-16/h5-12,15,20H,13-14H2,1-4H3,(H,26,28)
• InChIKey: QZIWFFRXIGYSFG-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)-2,5-dimethoxybenzamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2,5-dimethoxybenzamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.725516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.882388
• LogD (pH = 7.4): 3.882463
• Log P: 3.8824642
• 摩尔折射率: 117.1708 cm^3
• 极化性: 45.10449 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.31
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3