N-methyl-N-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}thiophene-2-carboxamide

• ChemBase编号: 353080
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(N(C(=O)c2sccc2)C)cccc1
• Canonical SMILES: CN(c1ccccc1c1[nH]nc(n1)CCc1ccccc1)C(=O)c1cccs1
• InChI: InChI=1S/C22H20N4OS/c1-26(22(27)19-12-7-15-28-19)18-11-6-5-10-17(18)21-23-20(24-25-21)14-13-16-8-3-2-4-9-16/h2-12,15H,13-14H2,1H3,(H,23,24,25)
• InChIKey: PMEXSJSRUXZLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.26517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2380075
• LogD (pH = 7.4): 5.184917
• Log P: 5.238788
• 摩尔折射率: 123.5077 cm^3
• 极化性: 42.76419 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6