2-cyclohexyl-5-[1-(1H-imidazol-2-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

• ChemBase编号: 573088
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(nnn(c1)Cc1ncc[nH]1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)c1nnn(c1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N7/c1-2-4-12(5-3-1)16-19-8-13(9-20-16)14-10-23(22-21-14)11-15-17-6-7-18-15/h6-10,12H,1-5,11H2,(H,17,18)
• InChIKey: DFOJJPXMCOJBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-[1-(1H-imidazol-2-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-[1-(1H-imidazol-2-ylmethyl)-1,2,3-triazol-4-yl]pyrimidine
• 别名: 2-cyclohexyl-5-[1-(1H-imidazol-2-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.998217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2761533
• LogD (pH = 7.4): 2.0899744
• Log P: 2.1503732
• 摩尔折射率: 97.4679 cm^3
• 极化性: 33.842922 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 0.91
• LOG S: -2.23
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4