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

• ChemBase编号: 404865
• 分子式: C19H28N4O4S
• 平均质量: 408.51502
• 单一同位素质量: 408.1831264
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c(c(c1)OC)OC)OC)SCC(C)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C19H28N4O4S/c1-12(2)11-28-19-22-21-16(23(19)3)7-8-20-18(24)13-9-14(25-4)17(27-6)15(10-13)26-5/h9-10,12H,7-8,11H2,1-6H3,(H,20,24)
• InChIKey: KMVWQFOKHBADPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.20689
• LogD (pH = 7.4): 2.2069466
• Log P: 2.2069473
• 摩尔折射率: 112.155 cm^3
• 极化性: 42.172752 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -5.76
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 6