3-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 485313
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1c[n+]([O-])ccc1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C22H24N4O2/c1-15-6-8-17(9-7-15)26-20-12-22(2,3)11-19(18(20)13-23-26)24-21(27)16-5-4-10-25(28)14-16/h4-10,13-14,19H,11-12H2,1-3H3,(H,24,27)
• InChIKey: WXUPBKBXEJGZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.775404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.23332
• LogD (pH = 7.4): 2.233396
• Log P: 2.2333987
• 摩尔折射率: 110.441 cm^3
• 极化性: 41.392334 Å^3
• 极化表面积: 73.86 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.82
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 3