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

• ChemBase编号: 562051
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2noc(c2)CC(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C18H27N5O3/c1-5-23-16(19-21(4)18(23)25)13-6-8-22(9-7-13)17(24)15-11-14(26-20-15)10-12(2)3/h11-13H,5-10H2,1-4H3
• InChIKey: REFOMBQRQBLINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[5-(2-methylpropyl)-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-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(5-isobutylisoxazol-3-yl)carbonyl]piperidin-4-yl}-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): 2.0160635
• LogD (pH = 7.4): 2.0160635
• Log P: 2.0160635
• 摩尔折射率: 98.2689 cm^3
• 极化性: 36.55166 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.25
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5