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

• ChemBase编号: 687414
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c(cc1)OC)OC)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H24N4O4S/c1-21-15(19-20-17(21)26-10-9-23-2)7-8-18-16(22)12-5-6-13(24-3)14(11-12)25-4/h5-6,11H,7-10H2,1-4H3,(H,18,22)
• InChIKey: XPALJANKGFUMBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.712162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91737646
• LogD (pH = 7.4): 0.91743183
• Log P: 0.91743255
• 摩尔折射率: 103.1451 cm^3
• 极化性: 38.5212 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: -0.64
• LOG S: -4.46
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7