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

• ChemBase编号: 706864
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(n[nH]c1=O)C1CCN(CCC(c2oc(cc2)C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-22-17(19-20-18(22)23)15-8-11-21(12-9-15)10-7-13(2)16-6-5-14(3)24-16/h5-6,13,15H,4,7-12H2,1-3H3,(H,20,23)
• InChIKey: WWPOBMDFNKIDKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.562488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87371916
• LogD (pH = 7.4): 0.58566475
• Log P: 2.2366333
• 摩尔折射率: 94.672 cm^3
• 极化性: 35.97082 Å^3
• 极化表面积: 61.08 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: 3.11
• LOG S: -4.28
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 6