5-{4-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]phenyl}pyrimidine

• ChemBase编号: 681014
• 分子式: C22H17N7
• 平均质量: 379.41728
• 单一同位素质量: 379.15454358
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(c2cncnc2)cc1)Cc1ncn[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc(cc1)c1cncnc1)Cc1[nH]ncn1
• InChI: InChI=1S/C22H17N7/c1-2-4-17(5-3-1)21-22(29(15-26-21)12-20-25-14-27-28-20)18-8-6-16(7-9-18)19-10-23-13-24-11-19/h1-11,13-15H,12H2,(H,25,27,28)
• InChIKey: KUAKHLGDIJKMNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.688896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5953588
• LogD (pH = 7.4): 2.792656
• Log P: 2.8177729
• 摩尔折射率: 112.289 cm^3
• 极化性: 45.594288 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5