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

• ChemBase编号: 543696
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2oc(cc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-15-7-8-18(26-15)14-23-11-9-17(10-12-23)19-21-22-20(25)24(19)13-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3,(H,22,25)
• InChIKey: QUGJVEPCJORRLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.511494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08949259
• LogD (pH = 7.4): 1.6425598
• Log P: 2.728411
• 摩尔折射率: 100.5544 cm^3
• 极化性: 38.262764 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.17
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 5