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

• ChemBase编号: 451012
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC1c2c(n(nc2)c2ccc(cc2)C)CC(C1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H28N4O2/c1-17-9-11-18(12-10-17)31-24-14-27(2,3)13-22(20(24)15-28-31)29-26(33)21-16-30(4)23-8-6-5-7-19(23)25(21)32/h5-12,15-16,22H,13-14H2,1-4H3,(H,29,33)
• InChIKey: NPLYNPRWFFJIQI-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]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.871408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4534245
• LogD (pH = 7.4): 4.4535036
• Log P: 4.4535046
• 摩尔折射率: 131.2992 cm^3
• 极化性: 49.638607 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 4.66
• LOG S: -7.85
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 3