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

• ChemBase编号: 466304
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CCc2nc(no2)c2occc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H22N6O4/c1-2-24-17(20-21-18(24)26)12-5-3-9-23(11-12)15(25)8-7-14-19-16(22-28-14)13-6-4-10-27-13/h4,6,10,12H,2-3,5,7-9,11H2,1H3,(H,21,26)
• InChIKey: YITMEITWZYSFSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0001276
• LogD (pH = 7.4): 1.9993652
• Log P: 2.0001373
• 摩尔折射率: 109.8208 cm^3
• 极化性: 37.64643 Å^3
• 极化表面积: 117.07 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: 7
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.29
• 极化表面积: 123.05 Å^2
• 可自由旋转的化学键: 6