2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 598939
• 分子式: C21H24FN5O2S
• 平均质量: 429.5109632
• 单一同位素质量: 429.16347425
• SMILES: c12c(C(NC(=O)CSc3oc(nn3)CC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C21H24FN5O2S/c1-4-19-25-26-20(29-19)30-12-18(28)24-16-9-21(2,3)10-17-15(16)11-23-27(17)14-7-5-6-13(22)8-14/h5-8,11,16H,4,9-10,12H2,1-3H3,(H,24,28)
• InChIKey: ARMRYNONARPNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.919034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9670067
• LogD (pH = 7.4): 2.9670804
• Log P: 2.9670825
• 摩尔折射率: 115.6622 cm^3
• 极化性: 43.630535 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.61
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5