4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 661560
• 分子式: C12H14FN3O2
• 平均质量: 251.2568632
• 单一同位素质量: 251.10700492
• SMILES: n1(c(=O)[nH]nc1CCCO)c1cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1n1c(CCCO)n[nH]c1=O)F
• InChI: InChI=1S/C12H14FN3O2/c1-8-4-5-9(13)7-10(8)16-11(3-2-6-17)14-15-12(16)18/h4-5,7,17H,2-3,6H2,1H3,(H,15,18)
• InChIKey: SIQOBEAFQHJKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-fluoro-2-methylphenyl)-5-(3-hydroxypropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(5-fluoro-2-methylphenyl)-5-(3-hydroxypropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.639526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6862962
• LogD (pH = 7.4): 1.6840187
• Log P: 1.6863253
• 摩尔折射率: 64.2541 cm^3
• 极化性: 23.998335 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.32
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4