4-ethyl-1-(5-fluoropentyl)-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 785338
• 分子式: C15H27FN4O
• 平均质量: 298.3994832
• 单一同位素质量: 298.21688972
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCCCCF)CC
• Canonical SMILES: FCCCCCn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C15H27FN4O/c1-2-19-14(12-13-6-9-17-10-7-13)18-20(15(19)21)11-5-3-4-8-16/h13,17H,2-12H2,1H3
• InChIKey: BYCVOFFERKOIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-(5-fluoropentyl)-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-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): -1.4722013
• LogD (pH = 7.4): -1.015209
• Log P: 1.7593619
• 摩尔折射率: 81.4255 cm^3
• 极化性: 31.214111 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.96
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7