4-(4-ethylphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 720462
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: n1(c(n[nH]c1=O)Cc1nc(cs1)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)n1c(n[nH]c1=O)Cc1scc(n1)C
• InChI: InChI=1S/C15H16N4OS/c1-3-11-4-6-12(7-5-11)19-13(17-18-15(19)20)8-14-16-10(2)9-21-14/h4-7,9H,3,8H2,1-2H3,(H,18,20)
• InChIKey: KCEURFRYSFLRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethylphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-ethylphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(4-ethylphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.102377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2814949
• LogD (pH = 7.4): 3.2739248
• Log P: 3.2818139
• 摩尔折射率: 81.4811 cm^3
• 极化性: 30.929836 Å^3
• 极化表面积: 57.59 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: 1
• Log P: 3.46
• LOG S: -4.35
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4