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

• ChemBase编号: 552483
• 分子式: C14H18FN3O2
• 平均质量: 279.3100232
• 单一同位素质量: 279.13830505
• SMILES: n1(c(n[nH]c1=O)C(OCC)CC)c1cc(ccc1C)F
• Canonical SMILES: CCOC(c1n[nH]c(=O)n1c1cc(F)ccc1C)CC
• InChI: InChI=1S/C14H18FN3O2/c1-4-12(20-5-2)13-16-17-14(19)18(13)11-8-10(15)7-6-9(11)3/h6-8,12H,4-5H2,1-3H3,(H,17,19)
• InChIKey: JIONEUQCYQNGQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.732878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2516377
• LogD (pH = 7.4): 3.2336624
• Log P: 3.2518725
• 摩尔折射率: 73.3174 cm^3
• 极化性: 27.719555 Å^3
• 极化表面积: 53.93 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: 3.31
• LOG S: -4.07
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5