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

• ChemBase编号: 566173
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc(on1)C1OCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1noc(n1)C1CCCO1)C1CCNCC1
• InChI: InChI=1S/C16H24N6O3/c1-2-21-14(11-5-7-17-8-6-11)19-22(16(21)23)10-13-18-15(25-20-13)12-4-3-9-24-12/h11-12,17H,2-10H2,1H3
• InChIKey: MNWXUBPPABZMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.823685
• LogD (pH = 7.4): -1.0737458
• Log P: 1.5189749
• 摩尔折射率: 91.059 cm^3
• 极化性: 34.42702 Å^3
• 极化表面积: 96.09 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: 7
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.2
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 5