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

• ChemBase编号: 334252
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCCN1C(=O)CCCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCCN1CCCCC1=O
• InChI: InChI=1S/C25H34N4O2/c1-18-9-11-19(12-10-18)29-22-16-25(2,3)15-21(20(22)17-26-29)27-23(30)7-6-14-28-13-5-4-8-24(28)31/h9-12,17,21H,4-8,13-16H2,1-3H3,(H,27,30)
• InChIKey: SGWNFDSKMIHEJV-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-oxopiperidin-1-yl)butanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-(2-oxopiperidin-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-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.581613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1726158
• LogD (pH = 7.4): 3.1726909
• Log P: 3.1726918
• 摩尔折射率: 123.266 cm^3
• 极化性: 47.667557 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: 4.05
• LOG S: -5.87
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6