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

• ChemBase编号: 319434
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1cc(N2C(=O)CCC2)ccc1)(C)C
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C26H28N4O2/c1-26(2)15-22(21-17-27-30(23(21)16-26)19-9-4-3-5-10-19)28-25(32)18-8-6-11-20(14-18)29-13-7-12-24(29)31/h3-6,8-11,14,17,22H,7,12-13,15-16H2,1-2H3,(H,28,32)
• InChIKey: PHXZMKHKBOAZGV-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-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.629209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.52651
• LogD (pH = 7.4): 3.526585
• Log P: 3.526586
• 摩尔折射率: 125.1186 cm^3
• 极化性: 47.90269 Å^3
• 极化表面积: 67.23 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: 4.78
• LOG S: -7.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4