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

• ChemBase编号: 687242
• 分子式: C22H20FN5O3
• 平均质量: 421.4243032
• 单一同位素质量: 421.15501775
• SMILES: [n+]1(c2c(no1)cc(C(=O)NC1c3c(n(nc3)c3cc(F)ccc3)CC(C1)(C)C)cc2)[O-]
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C22H20FN5O3/c1-22(2)10-18(25-21(29)13-6-7-19-17(8-13)26-31-28(19)30)16-12-24-27(20(16)11-22)15-5-3-4-14(23)9-15/h3-9,12,18H,10-11H2,1-2H3,(H,25,29)
• InChIKey: ADEFGAYTDGIGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.261484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.247224
• LogD (pH = 7.4): 2.247299
• Log P: 2.2473
• 摩尔折射率: 134.3401 cm^3
• 极化性: 42.883324 Å^3
• 极化表面积: 99.89 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: 7
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.46
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 3