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

• ChemBase编号: 740505
• 分子式: C23H22N4O2S2
• 平均质量: 450.57638
• 单一同位素质量: 450.11841796
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc(s2)C)nnc1SCc1ccccc1
• InChI: InChI=1S/C23H22N4O2S2/c1-16-8-13-20(31-16)22(28)24-14-21-25-26-23(30-15-17-6-4-3-5-7-17)27(21)18-9-11-19(29-2)12-10-18/h3-13H,14-15H2,1-2H3,(H,24,28)
• InChIKey: YUVAWCQRFCYFKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.378072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.982134
• LogD (pH = 7.4): 4.9821477
• Log P: 4.9821477
• 摩尔折射率: 137.4407 cm^3
• 极化性: 48.249638 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -7.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7