N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 352483
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCCN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C24H32N4O2/c1-17-8-10-18(11-9-17)28-21-15-24(2,3)14-20(19(21)16-25-28)26-22(29)6-4-12-27-13-5-7-23(27)30/h8-11,16,20H,4-7,12-15H2,1-3H3,(H,26,29)
• InChIKey: DUMYOTOCLLTAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxo-1-pyrrolidinyl)butanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.38

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.549316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7280471
• LogD (pH = 7.4): 2.7281222
• Log P: 2.7281232
• 摩尔折射率: 118.665 cm^3
• 极化性: 45.824997 Å^3
• 极化表面积: 67.23 Å^2