4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1H-1,2,4-triazol-5-yl]morpholine

• ChemBase编号: 515313
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1c(nn(c1N1CCOCC1)C)c1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1c1nc(n(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C12H18N6O/c1-8-10(9(2)15-14-8)11-13-12(17(3)16-11)18-4-6-19-7-5-18/h4-7H2,1-3H3,(H,14,15)
• InChIKey: LSPXBOCKQIBMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1H-1,2,4-triazol-5-yl]morpholine
• IUPAC传统名: 4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]morpholine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1H-1,2,4-triazol-5-yl]morpholine

理论计算性质

JChem

• Acid pKa: 11.675748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2896184
• LogD (pH = 7.4): 1.2904856
• Log P: 1.2905194
• 摩尔折射率: 95.9516 cm^3
• 极化性: 27.122648 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.66
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 2