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

• ChemBase编号: 616625
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(OCC(=C)C)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-24-18(21-22-20(24)26)15-8-10-23(11-9-15)19(25)16-6-5-7-17(12-16)27-13-14(2)3/h5-7,12,15H,2,4,8-11,13H2,1,3H3,(H,22,26)
• InChIKey: LKIGEPQLALVUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.405256
• LogD (pH = 7.4): 2.4049482
• Log P: 2.40526
• 摩尔折射率: 103.3868 cm^3
• 极化性: 39.16672 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6