4-(5-fluoro-2-methylphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 461801
• 分子式: C13H16FN3O2
• 平均质量: 265.2834432
• 单一同位素质量: 265.12265499
• SMILES: n1(c(=O)[nH]nc1COC(C)C)c1cc(ccc1C)F
• Canonical SMILES: CC(OCc1n[nH]c(=O)n1c1cc(F)ccc1C)C
• InChI: InChI=1S/C13H16FN3O2/c1-8(2)19-7-12-15-16-13(18)17(12)11-6-10(14)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,16,18)
• InChIKey: TYUIAEGPXXOJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-fluoro-2-methylphenyl)-5-(isopropoxymethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(5-fluoro-2-methylphenyl)-5-(isopropoxymethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.794948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5769572
• LogD (pH = 7.4): 2.561325
• Log P: 2.5771608
• 摩尔折射率: 68.7183 cm^3
• 极化性: 25.891806 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 2.79
• LOG S: -3.51
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4