N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 444398
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC1c2c(n(nc2)c2ccc(cc2)C)CC(C1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C26H30N4O2/c1-16-8-10-18(11-9-16)30-23-14-26(2,3)13-22(20(23)15-27-30)29-25(32)19-12-17-6-4-5-7-21(17)28-24(19)31/h8-12,15,22H,4-7,13-14H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: DHVRPHFZHQYTBW-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]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.633226
• LogD (pH = 7.4): 3.6331973
• Log P: 3.6333034
• 摩尔折射率: 127.5149 cm^3
• 极化性: 48.299477 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.61
• LOG S: -8.31
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3