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

• ChemBase编号: 586380
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1c(n(nc1Cc1sccc1)C)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)c1nc(nn1C)Cc1cccs1
• InChI: InChI=1S/C18H18N4OS/c1-21-18(19-16(20-21)12-15-4-3-11-24-15)13-6-8-14(9-7-13)22-10-2-5-17(22)23/h3-4,6-9,11H,2,5,10,12H2,1H3
• InChIKey: QQVMPYWRSOWZMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.305508
• LogD (pH = 7.4): 3.305556
• Log P: 3.3055568
• 摩尔折射率: 116.3475 cm^3
• 极化性: 36.11936 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4