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

• ChemBase编号: 402511
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CSc1oc(nn1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C21H25N5O3S/c1-13-24-25-20(29-13)30-12-19(27)23-17-9-21(2,3)10-18-16(17)11-22-26(18)14-5-7-15(28-4)8-6-14/h5-8,11,17H,9-10,12H2,1-4H3,(H,23,27)
• InChIKey: DPLHKCQTZRSDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-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-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-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: 13.2431345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9660975
• LogD (pH = 7.4): 1.9661719
• Log P: 1.9661734
• 摩尔折射率: 117.2821 cm^3
• 极化性: 44.62402 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.61
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5