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

• ChemBase编号: 541259
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CSc1oc(nn1)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CSc1nnc(o1)C
• InChI: InChI=1S/C21H25N5O2S/c1-13-5-7-15(8-6-13)26-18-10-21(3,4)9-17(16(18)11-22-26)23-19(27)12-29-20-25-24-14(2)28-20/h5-8,11,17H,9-10,12H2,1-4H3,(H,23,27)
• InChIKey: NUTKNHJAXVPATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.522814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.63719
• LogD (pH = 7.4): 2.6372647
• Log P: 2.6372662
• 摩尔折射率: 115.8601 cm^3
• 极化性: 43.85593 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -6.32
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5