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

• ChemBase编号: 687607
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1noc(c1)C(C)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C17H27N5O2/c1-4-21-16(9-13-5-7-18-8-6-13)19-22(17(21)23)11-14-10-15(12(2)3)24-20-14/h10,12-13,18H,4-9,11H2,1-3H3
• InChIKey: MXDPGXYDCXSNGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.437536
• LogD (pH = 7.4): -0.98054284
• Log P: 1.794028
• 摩尔折射率: 92.392 cm^3
• 极化性: 35.178432 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.84
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 6