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

• ChemBase编号: 696396
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c(cc1)OC)OC)SCC(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)11-26-18-21-20-16(22(18)3)8-9-19-17(23)13-6-7-14(24-4)15(10-13)25-5/h6-7,10,12H,8-9,11H2,1-5H3,(H,19,23)
• InChIKey: SZAYNMKWEDCSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 3,4-dimethoxy-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.712162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3645613
• LogD (pH = 7.4): 2.364618
• Log P: 2.3646188
• 摩尔折射率: 105.6918 cm^3
• 极化性: 39.63273 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.47
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6