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

• ChemBase编号: 342977
• 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)c2c(ocn2)C(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C17H25N5O3/c1-5-22-15(19-20(4)17(22)24)12-7-6-8-21(9-12)16(23)13-14(11(2)3)25-10-18-13/h10-12H,5-9H2,1-4H3
• InChIKey: PNBWJJXPLILITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(5-isopropyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-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): 1.382702
• LogD (pH = 7.4): 1.382702
• Log P: 1.382702
• 摩尔折射率: 92.7043 cm^3
• 极化性: 34.719326 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: -1.49
• LOG S: -1.77
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 4