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

• ChemBase编号: 617381
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCCN1C(=O)CCCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCCN1CCCCC1=O
• InChI: InChI=1S/C24H32N4O2/c1-24(2)15-20(26-22(29)11-8-14-27-13-7-6-12-23(27)30)19-17-25-28(21(19)16-24)18-9-4-3-5-10-18/h3-5,9-10,17,20H,6-8,11-16H2,1-2H3,(H,26,29)
• InChIKey: FUZLYTDRUSAASQ-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)-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-4-(2-oxopiperidin-1-yl)butanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(2-oxo-1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.5439005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6591945
• LogD (pH = 7.4): 2.6592696
• Log P: 2.6592705
• 摩尔折射率: 118.2248 cm^3
• 极化性: 45.904503 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: 3.55
• LOG S: -5.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6