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

• ChemBase编号: 379583
• 分子式: C17H15F2N5O3
• 平均质量: 375.3295064
• 单一同位素质量: 375.11429581
• SMILES: n1(c2c(cn1)C(NC(=O)C[n+]1noc(c1)[O-])CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H15F2N5O3/c18-10-4-5-15(12(19)6-10)24-14-3-1-2-13(11(14)7-20-24)21-16(25)8-23-9-17(26)27-22-23/h4-7,9,13H,1-3,8H2,(H-,21,22,25,26)
• InChIKey: WROIOXXCHNBPEF-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}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-({[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.752247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.369524
• LogD (pH = 7.4): -2.3696458
• Log P: -2.8995597
• 摩尔折射率: 122.0203 cm^3
• 极化性: 33.724953 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 5