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

• ChemBase编号: 493453
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(nnc1CCNC(=O)CCc1ccc(cc1)C)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C18H26N4O2S/c1-14-4-6-15(7-5-14)8-9-17(23)19-11-10-16-20-21-18(22(16)2)25-13-12-24-3/h4-7H,8-13H2,1-3H3,(H,19,23)
• InChIKey: MZQQXEIUCRDRKN-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)-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)-3-(4-methylphenyl)propanamide
• 别名: N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.450381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1708746
• LogD (pH = 7.4): 2.17093
• Log P: 2.1709306
• 摩尔折射率: 103.9123 cm^3
• 极化性: 39.091587 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: 0.14
• LOG S: -5.24
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9