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

• ChemBase编号: 755836
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2noc(c2)c2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-3-25-18(21-23(2)20(25)27)15-9-11-24(12-10-15)19(26)16-13-17(28-22-16)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3
• InChIKey: DJSDXQWDSXWTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(5-phenylisoxazol-3-yl)carbonyl]piperidin-4-yl}-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: 0
• LogD (pH = 5.5): 2.1296184
• LogD (pH = 7.4): 2.1296184
• Log P: 2.1296184
• 摩尔折射率: 104.4593 cm^3
• 极化性: 40.152924 Å^3
• 极化表面积: 82.25 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: 5
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.43
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 4