4-ethyl-1-(4-methylpent-3-en-1-yl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 493766
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(c(nn(c1=O)CCC=C(C)C)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCC=C(C)C)C1CCCNC1
• InChI: InChI=1S/C15H26N4O/c1-4-18-14(13-8-5-9-16-11-13)17-19(15(18)20)10-6-7-12(2)3/h7,13,16H,4-6,8-11H2,1-3H3
• InChIKey: ZPDFYVUHJKAOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-(4-methylpent-3-en-1-yl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-(4-methylpent-3-en-1-yl)-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-(4-methylpent-3-en-1-yl)-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): -0.9819223
• LogD (pH = 7.4): 0.26924682
• Log P: 2.1536944
• 摩尔折射率: 81.8584 cm^3
• 极化性: 31.25522 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: 1.12
• LOG S: -2.19
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5