4-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

• ChemBase编号: 668337
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(n(nc(n1)Cn1ncnc1)CC1CCCCC1)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)c1nc(nn1CC1CCCCC1)Cn1ncnc1
• InChI: InChI=1S/C18H24N8/c1-13-8-16(22-14(2)21-13)18-23-17(10-25-12-19-11-20-25)24-26(18)9-15-6-4-3-5-7-15/h8,11-12,15H,3-7,9-10H2,1-2H3
• InChIKey: KCYTZWXIIJUIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2,6-dimethylpyrimidine
• 别名: 4-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6953707
• LogD (pH = 7.4): 2.6960444
• Log P: 2.696053
• 摩尔折射率: 132.6911 cm^3
• 极化性: 37.645073 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.17
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5