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

• ChemBase编号: 658293
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(c(c1)OC)OC)OC)SCC(C)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C18H26N4O4S/c1-11(2)10-27-18-21-20-15(22(18)3)9-19-17(23)12-7-13(24-4)16(26-6)14(8-12)25-5/h7-8,11H,9-10H2,1-6H3,(H,19,23)
• InChIKey: ZKKHPUSQSBDZKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9699041
• LogD (pH = 7.4): 1.9699342
• Log P: 1.9699347
• 摩尔折射率: 107.4556 cm^3
• 极化性: 40.338516 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -5.28
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5