4-ethyl-1-[(2-fluorophenyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 838789
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1c(F)cccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN4O/c1-2-21-16(11-13-7-9-19-10-8-13)20-22(17(21)23)12-14-5-3-4-6-15(14)18/h3-6,13,19H,2,7-12H2,1H3
• InChIKey: JXZJFVNKNUGHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(2-fluorophenyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(2-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-(2-fluorobenzyl)-5-(4-piperidinylmethyl)-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): -0.8279071
• LogD (pH = 7.4): -0.3709147
• Log P: 2.403656
• 摩尔折射率: 87.5433 cm^3
• 极化性: 33.3928 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.22
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5