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

• ChemBase编号: 728372
• 分子式: C16H14N6S
• 平均质量: 322.38756
• 单一同位素质量: 322.10006548
• SMILES: c1(c2nc(cs2)C)n(c2ccc(c3nnc([nH]3)C)cc2)ccn1
• Canonical SMILES: Cc1csc(n1)c1nccn1c1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C16H14N6S/c1-10-9-23-16(18-10)15-17-7-8-22(15)13-5-3-12(4-6-13)14-19-11(2)20-21-14/h3-9H,1-2H3,(H,19,20,21)
• InChIKey: LECDIUIFPWYCGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.682043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9757153
• LogD (pH = 7.4): 1.9973018
• Log P: 1.9978017
• 摩尔折射率: 131.5866 cm^3
• 极化性: 34.518757 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.64
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3