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

• ChemBase编号: 677555
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cc2nc(n[nH]2)c2ccncc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C18H22N8O2/c1-2-26-17(23-24-18(26)28)13-4-3-9-25(11-13)15(27)10-14-20-16(22-21-14)12-5-7-19-8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,24,28)(H,20,21,22)
• InChIKey: RQDKROVCNIGOMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.086829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5896584
• LogD (pH = 7.4): 1.5130618
• Log P: 1.5919292
• 摩尔折射率: 112.9692 cm^3
• 极化性: 38.766384 Å^3
• 极化表面积: 119.47 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: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.59
• 极化表面积: 125.45 Å^2
• 可自由旋转的化学键: 5