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

• ChemBase编号: 438960
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-25(2)15-21(27-24(29)14-13-18-9-7-8-12-23(18)30-3)20-17-26-28(22(20)16-25)19-10-5-4-6-11-19/h4-12,17,21H,13-16H2,1-3H3,(H,27,29)
• InChIKey: QFZSDNZHMMVJHM-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-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(2-methoxyphenyl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.43676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.464793
• LogD (pH = 7.4): 4.4648685
• Log P: 4.4648695
• 摩尔折射率: 119.36 cm^3
• 极化性: 46.503986 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.77
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5