N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide

• ChemBase编号: 854788
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)c1ccccc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2S/c1-26-19(24-25-22(26)29-16-15-28-2)13-14-23-21(27)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,20H,13-16H2,1-2H3,(H,23,27)
• InChIKey: ZYTNHMYXVDPZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide
• IUPAC传统名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide
• 别名: N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 15.208664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.889675
• LogD (pH = 7.4): 2.88973
• Log P: 2.8897307
• 摩尔折射率: 118.9396 cm^3
• 极化性: 45.06935 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -5.99
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9