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

• ChemBase编号: 450903
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2noc(c2)CCC)CCC1)CC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H25N5O3/c1-4-7-13-10-14(19-25-13)16(23)21-9-6-8-12(11-21)15-18-20(3)17(24)22(15)5-2/h10,12H,4-9,11H2,1-3H3
• InChIKey: MZHUCTSILJPGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(5-propylisoxazol-3-yl)carbonyl]piperidin-3-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): 1.8849518
• LogD (pH = 7.4): 1.8849518
• Log P: 1.8849518
• 摩尔折射率: 93.5663 cm^3
• 极化性: 34.722687 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: -1.35
• LOG S: -1.89
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5