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

• ChemBase编号: 604799
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2noc(c2)C2CC2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C17H23N5O3/c1-3-22-15(18-20(2)17(22)24)12-6-8-21(9-7-12)16(23)13-10-14(25-19-13)11-4-5-11/h10-12H,3-9H2,1-2H3
• InChIKey: OOGWKRQJHZKREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-cyclopropylisoxazol-3-yl)carbonyl]piperidin-4-yl}-4-ethyl-2-methyl-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): 1.1857226
• LogD (pH = 7.4): 1.1857226
• Log P: 1.1857226
• 摩尔折射率: 91.7887 cm^3
• 极化性: 34.01101 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: -1.86
• LOG S: -1.44
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 4