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

• ChemBase编号: 579563
• 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)c1c[n+]([O-])ccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C19H16F2N4O2/c20-13-6-7-18(15(21)9-13)25-17-5-1-4-16(14(17)10-22-25)23-19(26)12-3-2-8-24(27)11-12/h2-3,6-11,16H,1,4-5H2,(H,23,26)
• InChIKey: QNFZWHBVNNRYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.776704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.418236
• LogD (pH = 7.4): 1.4183123
• Log P: 1.4183149
• 摩尔折射率: 96.8089 cm^3
• 极化性: 35.37534 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: -6.08
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 3