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

• ChemBase编号: 818120
• 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)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(n[nH]c1=O)Cc1scc(n1)C)C
• InChI: InChI=1S/C15H15FN4OS/c1-9-8-22-14(17-9)7-13-18-19-15(21)20(13)10(2)11-3-5-12(16)6-4-11/h3-6,8,10H,7H2,1-2H3,(H,19,21)/t10-/m1/s1
• InChIKey: VMJXARVZVNSKJR-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R)-1-(4-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-[(1R)-1-(4-fluorophenyl)ethyl]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-[(1R)-1-(4-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: 9.963722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9493828
• LogD (pH = 7.4): 2.9485176
• Log P: 2.9496155
• 摩尔折射率: 81.3091 cm^3
• 极化性: 30.745514 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: 2.91
• LOG S: -4.01
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4