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

• ChemBase编号: 721529
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CSc1n(cnn1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CSc1nncn1C
• InChI: InChI=1S/C22H28N6OS/c1-22(2,3)15-8-10-16(11-9-15)28-19-7-5-6-18(17(19)12-24-28)25-20(29)13-30-21-26-23-14-27(21)4/h8-12,14,18H,5-7,13H2,1-4H3,(H,25,29)
• InChIKey: LWOSWUIMNGGBJR-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-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.551811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1218798
• LogD (pH = 7.4): 3.1220818
• Log P: 3.1220846
• 摩尔折射率: 123.1625 cm^3
• 极化性: 46.498875 Å^3
• 极化表面积: 77.63 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: 2.66
• LOG S: -6.97
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6