3-{[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 347755
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c2c(cn1)C(NC(=O)c1c[n+]([O-])ccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H22N4O2/c1-14-6-3-9-19(15(14)2)25-20-10-4-8-18(17(20)12-22-25)23-21(26)16-7-5-11-24(27)13-16/h3,5-7,9,11-13,18H,4,8,10H2,1-2H3,(H,23,26)
• InChIKey: LWUUNFCHIPESIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.776956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1596706
• LogD (pH = 7.4): 2.1597512
• Log P: 2.1597538
• 摩尔折射率: 106.4585 cm^3
• 极化性: 39.474808 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: 2.47
• LOG S: -6.24
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 3