3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole

• ChemBase编号: 771843
• 分子式: C14H11N7
• 平均质量: 277.28404
• 单一同位素质量: 277.10759339
• SMILES: c12n(ncn1)cc(cn2)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C14H11N7/c1-2-4-11(5-3-1)13-18-12(19-20-13)6-10-7-15-14-16-9-17-21(14)8-10/h1-5,7-9H,6H2,(H,18,19,20)
• InChIKey: YQNYTZWNHSGXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole
• 别名: 6-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.757253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3405273
• LogD (pH = 7.4): 2.3387625
• Log P: 2.3406131
• 摩尔折射率: 101.0401 cm^3
• 极化性: 29.071234 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.63
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 3