N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 784755
• 分子式: C22H27N5OS2
• 平均质量: 441.61268
• 单一同位素质量: 441.16570251
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CSc1sc(nn1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C22H27N5OS2/c1-14-25-26-21(30-14)29-13-20(28)24-18-6-5-7-19-17(18)12-23-27(19)16-10-8-15(9-11-16)22(2,3)4/h8-12,18H,5-7,13H2,1-4H3,(H,24,28)
• InChIKey: UIIHVQAYLMUXNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.265466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.875358
• LogD (pH = 7.4): 3.8754396
• Log P: 3.875441
• 摩尔折射率: 124.8667 cm^3
• 极化性: 47.486477 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -7.57
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6