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

• ChemBase编号: 372731
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc3c(o2)ccc(c3)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C17H21N5O2/c1-3-22-15(19-20-16(22)23)12-6-8-21(9-7-12)17-18-13-10-11(2)4-5-14(13)24-17/h4-5,10,12H,3,6-9H2,1-2H3,(H,20,23)
• InChIKey: QJEDKMUJABGWQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9426496
• LogD (pH = 7.4): 2.9423506
• Log P: 2.9426627
• 摩尔折射率: 90.2153 cm^3
• 极化性: 34.914783 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.94
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3