3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 704444
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c3c(non3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H20N6O2/c1-2-22-15(17-18-16(22)23)12-6-4-8-21(10-12)9-11-5-3-7-13-14(11)20-24-19-13/h3,5,7,12H,2,4,6,8-10H2,1H3,(H,18,23)
• InChIKey: MBEZRXRZWZECOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.511993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7063129
• LogD (pH = 7.4): 1.0539976
• Log P: 1.7376547
• 摩尔折射率: 89.0726 cm^3
• 极化性: 34.537468 Å^3
• 极化表面积: 86.86 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: 0.35
• LOG S: -3.2
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 4