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

• ChemBase编号: 323120
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(c2n(ccn2)C)n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)n1ccnc1c1nccn1C
• InChI: InChI=1S/C17H17N7/c1-12-20-15(22-21-12)11-13-3-5-14(6-4-13)24-10-8-19-17(24)16-18-7-9-23(16)2/h3-10H,11H2,1-2H3,(H,20,21,22)
• InChIKey: MFTFRGKHIIQLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-({4-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}methyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-({4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]phenyl}methyl)-4H-1,2,4-triazole
• 别名: 1-methyl-1'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 11.252178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.149936
• LogD (pH = 7.4): 1.2440469
• Log P: 1.2454791
• 摩尔折射率: 123.6992 cm^3
• 极化性: 34.634285 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.2
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4