N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 362018
• 分子式: C18H20N4O2S2
• 平均质量: 388.507
• 单一同位素质量: 388.1027679
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C18H20N4O2S2/c1-12-9-11-26-16(12)17(23)19-10-8-15-20-21-18(25-3)22(15)13-4-6-14(24-2)7-5-13/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)
• InChIKey: YTKZHHKMQSYXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
• 别名: N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.794028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4659975
• LogD (pH = 7.4): 3.4660256
• Log P: 3.466026
• 摩尔折射率: 117.4632 cm^3
• 极化性: 40.509106 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.87
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5