5-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 619482
• 分子式: C12H14N6O2S
• 平均质量: 306.34356
• 单一同位素质量: 306.08989472
• SMILES: c1(nc(n(n1)CC)CC1C(=O)NC(=O)N1)c1nc(sc1)C
• Canonical SMILES: CCn1nc(nc1CC1NC(=O)NC1=O)c1csc(n1)C
• InChI: InChI=1S/C12H14N6O2S/c1-3-18-9(4-7-11(19)16-12(20)14-7)15-10(17-18)8-5-21-6(2)13-8/h5,7H,3-4H2,1-2H3,(H2,14,16,19,20)
• InChIKey: GTTJNAOCLSIAPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6257925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5534114
• LogD (pH = 7.4): 0.5509329
• Log P: 0.55348575
• 摩尔折射率: 96.9447 cm^3
• 极化性: 28.88301 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.5
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 4