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

• ChemBase编号: 564056
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: n1(c2c(C(NC(=O)CCCN3C(=O)CCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCCN1CCCC1=O
• InChI: InChI=1S/C24H32N4O2/c1-17-8-4-5-9-20(17)28-21-15-24(2,3)14-19(18(21)16-25-28)26-22(29)10-6-12-27-13-7-11-23(27)30/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,26,29)
• InChIKey: AOJKNNGOJPCYAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.558021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7280476
• LogD (pH = 7.4): 2.7281222
• Log P: 2.7281232
• 摩尔折射率: 118.665 cm^3
• 极化性: 45.826374 Å^3
• 极化表面积: 67.23 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: 3.49
• LOG S: -5.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6