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

• ChemBase编号: 338086
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(nnn(c1)Cc1nc(sc1)c1cc(ccc1)C)c1n(ccn1)C
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C17H16N6S/c1-12-4-3-5-13(8-12)17-19-14(11-24-17)9-23-10-15(20-21-23)16-18-6-7-22(16)2/h3-8,10-11H,9H2,1-2H3
• InChIKey: YLIWNQQKRKETEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4701383
• LogD (pH = 7.4): 3.5380332
• Log P: 3.538986
• 摩尔折射率: 125.3411 cm^3
• 极化性: 36.280056 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.15
• LOG S: -3.49
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4