propyl 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase编号: 484955
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)OCCC)CC1)CC
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C13H22N4O3/c1-3-9-20-13(19)16-7-5-10(6-8-16)11-14-15-12(18)17(11)4-2/h10H,3-9H2,1-2H3,(H,15,18)
• InChIKey: SWRNEPOWMVZJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: propyl 4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• 别名: propyl 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2327633
• LogD (pH = 7.4): 1.2324554
• Log P: 1.2327672
• 摩尔折射率: 73.7046 cm^3
• 极化性: 28.270163 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.0
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5