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

• ChemBase编号: 551387
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(n[nH]c1=O)C1CN(c2ncc(c3nc(no3)C)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C17H21N7O2/c1-3-24-15(20-21-17(24)25)13-5-4-8-23(10-13)14-7-6-12(9-18-14)16-19-11(2)22-26-16/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,21,25)
• InChIKey: ZAPWPSTVWSQROO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.981651
• LogD (pH = 7.4): 3.0635672
• Log P: 3.0650563
• 摩尔折射率: 107.3804 cm^3
• 极化性: 35.962536 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.11
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 4