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

• ChemBase编号: 606905
• 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)C(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H25N5O3/c1-5-22-15(18-20(4)17(22)24)12-7-6-8-21(10-12)16(23)13-9-14(11(2)3)25-19-13/h9,11-12H,5-8,10H2,1-4H3
• InChIKey: MQQNYYMQBCXPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(5-isopropylisoxazol-3-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): 1.805356
• LogD (pH = 7.4): 1.805356
• Log P: 1.805356
• 摩尔折射率: 93.4369 cm^3
• 极化性: 34.722324 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: -1.53
• LOG S: -1.74
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 4