4-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 632494
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(c(nn(c1=O)Cc1c(ccc(c1)F)C)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cc(F)ccc1C)C1CCCNC1
• InChI: InChI=1S/C17H23FN4O/c1-3-21-16(13-5-4-8-19-10-13)20-22(17(21)23)11-14-9-15(18)7-6-12(14)2/h6-7,9,13,19H,3-5,8,10-11H2,1-2H3
• InChIKey: QDMZBQPSXNMOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(5-fluoro-2-methylphenyl)methyl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-(5-fluoro-2-methylbenzyl)-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2512332
• LogD (pH = 7.4): 0.99993604
• Log P: 2.8843834
• 摩尔折射率: 87.8554 cm^3
• 极化性: 33.317707 Å^3
• 极化表面积: 47.94 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: 1.05
• LOG S: -2.42
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4