N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 643207
• 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)CCN3C(=O)CCCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCN1CCCCC1=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)11-13-27-12-7-6-10-23(27)30/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,26,29)
• InChIKey: XVOZEMMNYNNLGF-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]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.5381775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8839552
• LogD (pH = 7.4): 2.8840299
• Log P: 2.8840308
• 摩尔折射率: 118.511 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5