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

• ChemBase编号: 560965
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2oc(cc2)CCC)CCC1)CC
• Canonical SMILES: CCCc1ccc(o1)CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H28N4O2/c1-4-7-15-9-10-16(24-15)13-21-11-6-8-14(12-21)17-19-20(3)18(23)22(17)5-2/h9-10,14H,4-8,11-13H2,1-3H3
• InChIKey: SLGPZWPKKLJXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[(5-propylfuran-2-yl)methyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[(5-propylfuran-2-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(5-propyl-2-furyl)methyl]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: 0
• LogD (pH = 5.5): 0.6767335
• LogD (pH = 7.4): 2.376044
• Log P: 2.838207
• 摩尔折射率: 94.5581 cm^3
• 极化性: 36.04314 Å^3
• 极化表面积: 52.29 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: 0
• Log P: 1.32
• LOG S: -2.75
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 6