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

• ChemBase编号: 515887
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: n1(c2c(C(NC(=O)CSc3oc(nn3)CC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C22H27N5O2S/c1-5-20-25-26-21(29-20)30-13-19(28)24-16-10-22(3,4)11-18-15(16)12-23-27(18)17-9-7-6-8-14(17)2/h6-9,12,16H,5,10-11,13H2,1-4H3,(H,24,28)
• InChIKey: NTKBDXRGFMHRKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.58291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3377264
• LogD (pH = 7.4): 3.3378007
• Log P: 3.337802
• 摩尔折射率: 120.487 cm^3
• 极化性: 45.696156 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: 2.84
• LOG S: -6.56
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5