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

• ChemBase编号: 389189
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Cc2nonc2C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C15H22N6O3/c1-4-21-14(16-19(3)15(21)23)11-5-7-20(8-6-11)13(22)9-12-10(2)17-24-18-12/h11H,4-9H2,1-3H3
• InChIKey: GKMYZDJRUGZDTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10177239
• LogD (pH = 7.4): -0.10177257
• Log P: -0.10177258
• 摩尔折射率: 87.0171 cm^3
• 极化性: 32.26965 Å^3
• 极化表面积: 95.14 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: 0
• Log P: -1.79
• LOG S: -1.42
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 4