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

• ChemBase编号: 451165
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc(no2)CC(C)C)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C17H25N5O3/c1-4-22-15(18-19-17(22)24)12-6-5-7-21(10-12)16(23)14-9-13(20-25-14)8-11(2)3/h9,11-12H,4-8,10H2,1-3H3,(H,19,24)
• InChIKey: UXIOWOFZFGDGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(3-isobutylisoxazol-5-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 摩尔折射率: 93.0124 cm^3
• 极化性: 34.72028 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.133048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5922579
• LogD (pH = 7.4): 1.591526
• Log P: 1.592268

Provided by Chembridge

• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.22