N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 565627
• 分子式: C21H18N4OS
• 平均质量: 374.45882
• 单一同位素质量: 374.12013222
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)c1c(N(C(=O)c2sccc2)C)cccc1
• Canonical SMILES: CN(c1ccccc1c1[nH]nc(n1)Cc1ccccc1)C(=O)c1cccs1
• InChI: InChI=1S/C21H18N4OS/c1-25(21(26)18-12-7-13-27-18)17-11-6-5-10-16(17)20-22-19(23-24-20)14-15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24)
• InChIKey: GTGFKTHOXXMPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(5-benzyl-2H-1,2,4-triazol-3-yl)phenyl]-N-methylthiophene-2-carboxamide
• 别名: N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.486931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.81418
• LogD (pH = 7.4): 4.568696
• Log P: 4.818549
• 摩尔折射率: 118.9067 cm^3
• 极化性: 40.995956 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5