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

• ChemBase编号: 360999
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)C(=O)c1ccccc1)(C)C
• Canonical SMILES: O=C(C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-23(2)13-19(25-22(28)21(27)16-9-5-3-6-10-16)18-15-24-26(20(18)14-23)17-11-7-4-8-12-17/h3-12,15,19H,13-14H2,1-2H3,(H,25,28)
• InChIKey: LJXYWNOOHSHOHF-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-oxo-2-phenylacetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-oxo-2-phenylacetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.247828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0573893
• LogD (pH = 7.4): 4.057459
• Log P: 4.0574656
• 摩尔折射率: 109.1859 cm^3
• 极化性: 42.18307 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.25
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4