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

• ChemBase编号: 567352
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)OCCCC)CCC1)CC
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C15H26N4O3/c1-4-6-10-22-15(21)18-9-7-8-12(11-18)13-16-17(3)14(20)19(13)5-2/h12H,4-11H2,1-3H3
• InChIKey: ZRNDLBDMOSNJNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0569193
• LogD (pH = 7.4): 2.0569193
• Log P: 2.0569193
• 摩尔折射率: 83.0483 cm^3
• 极化性: 31.929152 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.0
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6