4-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-2,6-dimethylpyrimidine

• ChemBase编号: 591830
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n(ncn1)Cc1cc(OC)ccc1)c1nc(nc(c1)C)C
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1c1cc(C)nc(n1)C
• InChI: InChI=1S/C16H17N5O/c1-11-7-15(20-12(2)19-11)16-17-10-18-21(16)9-13-5-4-6-14(8-13)22-3/h4-8,10H,9H2,1-3H3
• InChIKey: ZLEMIBNGTYAVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}-2,6-dimethylpyrimidine
• 别名: 4-[1-(3-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.339896
• LogD (pH = 7.4): 2.3403635
• Log P: 2.3403695
• 摩尔折射率: 105.8211 cm^3
• 极化性: 32.14412 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.57
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4