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

• ChemBase编号: 555045
• 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)c1cc[n+]([O-])cc1)(C)C
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O2/c1-21(2)11-18(24-20(27)14-6-8-25(28)9-7-14)17-13-23-26(19(17)12-21)16-5-3-4-15(22)10-16/h3-10,13,18H,11-12H2,1-2H3,(H,24,27)
• InChIKey: ANWLPTSBRLNSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[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: 4-{[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]isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.113895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8625991
• LogD (pH = 7.4): 1.862678
• Log P: 1.8626791
• 摩尔折射率: 105.6162 cm^3
• 极化性: 39.305954 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: -6.65
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 3