3-methyl-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 760910
• 分子式: C13H13N5
• 平均质量: 239.27582
• 单一同位素质量: 239.11709544
• SMILES: n1(c(ncc1)c1ccccc1)Cc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C13H13N5/c1-10-15-12(17-16-10)9-18-8-7-14-13(18)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,15,16,17)
• InChIKey: JLSJPBKUAFOXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[(2-phenylimidazol-1-yl)methyl]-1H-1,2,4-triazole
• 别名: 3-methyl-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.9862585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5805894
• LogD (pH = 7.4): 2.1522012
• Log P: 2.1727993
• 摩尔折射率: 80.4366 cm^3
• 极化性: 26.447577 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3