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

• ChemBase编号: 858918
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1c[n+]([O-])ccc1)(C)C
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-21(2)11-18(23-20(26)15-7-6-10-24(27)14-15)17-13-22-25(19(17)12-21)16-8-4-3-5-9-16/h3-10,13-14,18H,11-12H2,1-2H3,(H,23,26)
• InChIKey: NPWBBWWNDOZAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-(6,6-dimethyl-1-phenyl-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): 1.7198986
• LogD (pH = 7.4): 1.7199746
• Log P: 1.7199773
• 摩尔折射率: 105.3998 cm^3
• 极化性: 39.629807 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: 2.56
• LOG S: -6.25
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 3