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

• ChemBase编号: 863610
• 分子式: C15H15FN4OS
• 平均质量: 318.3692032
• 单一同位素质量: 318.09506034
• SMILES: n1(c(n[nH]c1=O)Cc1nc(cs1)C)CCc1c(F)cccc1
• Canonical SMILES: Cc1csc(n1)Cc1n[nH]c(=O)n1CCc1ccccc1F
• InChI: InChI=1S/C15H15FN4OS/c1-10-9-22-14(17-10)8-13-18-19-15(21)20(13)7-6-11-4-2-3-5-12(11)16/h2-5,9H,6-8H2,1H3,(H,19,21)
• InChIKey: QEUPMMXFUSZOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(2-fluorophenyl)ethyl]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-[2-(2-fluorophenyl)ethyl]-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: 9.656374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8214548
• LogD (pH = 7.4): 2.8194797
• Log P: 2.8217015
• 摩尔折射率: 81.6453 cm^3
• 极化性: 30.747852 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.03
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5