1-{1-[1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 724224
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c(n(nc1c1nc(sc1)C)CCCC)C(N1C(=O)CCC1)C
• Canonical SMILES: CCCCn1nc(nc1C(N1CCCC1=O)C)c1csc(n1)C
• InChI: InChI=1S/C16H23N5OS/c1-4-5-9-21-16(11(2)20-8-6-7-14(20)22)18-15(19-21)13-10-23-12(3)17-13/h10-11H,4-9H2,1-3H3
• InChIKey: DTNLIVHZVKYFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-butyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{1-[1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5879693
• LogD (pH = 7.4): 2.588009
• Log P: 2.5880096
• 摩尔折射率: 112.2274 cm^3
• 极化性: 34.922527 Å^3
• 极化表面积: 63.91 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: 2.18
• LOG S: -3.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6