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

• ChemBase编号: 665206
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1c[n+]([O-])ccc1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C21H21FN4O2/c1-21(2)10-18(24-20(27)14-5-4-8-25(28)13-14)17-12-23-26(19(17)11-21)16-7-3-6-15(22)9-16/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,27)
• InChIKey: YSQGEBZSROTEPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.775395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8626006
• LogD (pH = 7.4): 1.8626765
• Log P: 1.8626791
• 摩尔折射率: 105.6162 cm^3
• 极化性: 39.30667 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: 2.91
• LOG S: -6.62
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 3