5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 818211
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1(C2CN(C2)Cc2ncnn2CC)nc(cc1C)C
• Canonical SMILES: CCn1ncnc1CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C13H20N6/c1-4-18-13(14-9-15-18)8-17-6-12(7-17)19-11(3)5-10(2)16-19/h5,9,12H,4,6-8H2,1-3H3
• InChIKey: ISVBLCAYNKCQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-1-ethyl-1,2,4-triazole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4378015
• LogD (pH = 7.4): 0.53334934
• Log P: 0.53471196
• 摩尔折射率: 97.1886 cm^3
• 极化性: 27.872803 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.02
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4