4-ethyl-3-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 465542
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CC=C(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C15H26N4O/c1-4-19-14(16-17-15(19)20)11-13-6-9-18(10-7-13)8-5-12(2)3/h5,13H,4,6-11H2,1-3H3,(H,17,20)
• InChIKey: ABOYDWKLALKAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.535657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2081983
• LogD (pH = 7.4): 0.31405362
• Log P: 1.8957875
• 摩尔折射率: 82.2305 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: 1.41
• LOG S: -2.44
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5