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

• ChemBase编号: 766105
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)n1ccnc1c1sccc1C
• InChI: InChI=1S/C18H17N5S/c1-12-7-10-24-17(12)18-19-8-9-23(18)15-5-3-14(4-6-15)11-16-20-13(2)21-22-16/h3-10H,11H2,1-2H3,(H,20,21,22)
• InChIKey: KEJUGBLFZBJUOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.252263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8929002
• LogD (pH = 7.4): 3.0506885
• Log P: 3.0532975
• 摩尔折射率: 117.8134 cm^3
• 极化性: 37.156517 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.7
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4