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

• ChemBase编号: 685262
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1(c(nnc1CNC(=O)c1c(c(OC)ccc1)OC)SCC(C)C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-11(2)10-25-17-20-19-14(21(17)3)9-18-16(22)12-7-6-8-13(23-4)15(12)24-5/h6-8,11H,9-10H2,1-5H3,(H,18,22)
• InChIKey: VNEBKQFGJXZFCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1275754
• LogD (pH = 7.4): 2.1276054
• Log P: 2.127606
• 摩尔折射率: 100.9924 cm^3
• 极化性: 37.79913 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.99
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5