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

• ChemBase编号: 634103
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc[n+]([O-])cc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H16F2N4O2/c20-13-8-14(21)10-15(9-13)25-18-3-1-2-17(16(18)11-22-25)23-19(26)12-4-6-24(27)7-5-12/h4-11,17H,1-3H2,(H,23,26)
• InChIKey: ZTBYSCSVHLIJTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.199072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4182302
• LogD (pH = 7.4): 1.4183137
• Log P: 1.4183149
• 摩尔折射率: 96.8089 cm^3
• 极化性: 35.372124 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: 2.08
• LOG S: -6.29
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 3