dimethyl({5-[4-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)amine

• ChemBase编号: 839751
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1c(noc1c1ccc(c2nc[nH]n2)cc1)CN(C)C
• Canonical SMILES: CN(Cc1noc(n1)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C13H14N6O/c1-19(2)7-11-16-13(20-18-11)10-5-3-9(4-6-10)12-14-8-15-17-12/h3-6,8H,7H2,1-2H3,(H,14,15,17)
• InChIKey: RRTSKSKHLPSDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[4-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[4-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[4-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl}methanamine

理论计算性质

JChem

• Acid pKa: 9.394935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2470713
• LogD (pH = 7.4): 2.191707
• Log P: 2.2421353
• 摩尔折射率: 98.1017 cm^3
• 极化性: 28.968658 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.76
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4