N,4-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 466876
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(C(=O)N(CCCc2cn(nc2)C)C)nonc1C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1nonc1C)C
• InChI: InChI=1S/C12H17N5O2/c1-9-11(15-19-14-9)12(18)16(2)6-4-5-10-7-13-17(3)8-10/h7-8H,4-6H2,1-3H3
• InChIKey: PKLDLPVNUQMHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1,2,5-oxadiazole-3-carboxamide
• 别名: N,4-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26276317
• LogD (pH = 7.4): 0.26286575
• Log P: 0.26286706
• 摩尔折射率: 82.3919 cm^3
• 极化性: 25.671291 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.67
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5