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

• ChemBase编号: 345824
• 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)c1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-24(2)13-19(26-23(28)16-10-11-21(29-3)22(12-16)30-4)18-15-25-27(20(18)14-24)17-8-6-5-7-9-17/h5-12,15,19H,13-14H2,1-4H3,(H,26,28)
• InChIKey: VYPDBXKQZCKGME-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)-3,4-dimethoxybenzamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3,4-dimethoxybenzamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.683148
• 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: 45.10419 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: 4.54
• LOG S: -6.33
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3