1-{[1-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 745965
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(n(nc(n1)Cc1sccc1)c1ccc(cc1)OC)CN1C(=O)CCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CN1CCCC1=O)Cc1cccs1
• InChI: InChI=1S/C19H20N4O2S/c1-25-15-8-6-14(7-9-15)23-18(13-22-10-2-5-19(22)24)20-17(21-23)12-16-4-3-11-26-16/h3-4,6-9,11H,2,5,10,12-13H2,1H3
• InChIKey: JQZHGIMRRYUXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-(4-methoxyphenyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9503477
• LogD (pH = 7.4): 2.9503565
• Log P: 2.9503567
• 摩尔折射率: 101.3294 cm^3
• 极化性: 38.736763 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6