4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 820937
• 分子式: C16H14N6S
• 平均质量: 322.38756
• 单一同位素质量: 322.10006548
• SMILES: c1(c2nnn(c2)Cc2nccs2)cn(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)c1nnn(c1)Cc1nccs1
• InChI: InChI=1S/C16H14N6S/c1-12-4-2-3-5-15(12)22-9-13(8-18-22)14-10-21(20-19-14)11-16-17-6-7-23-16/h2-10H,11H2,1H3
• InChIKey: JBPXAWUKPQJJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-[1-(2-methylphenyl)pyrazol-4-yl]-1-(1,3-thiazol-2-ylmethyl)-1,2,3-triazole
• 别名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1-(1,3-thiazol-2-ylmethyl)-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): 3.1081884
• LogD (pH = 7.4): 3.108968
• Log P: 3.108978
• 摩尔折射率: 100.6335 cm^3
• 极化性: 35.189667 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: 2.95
• LOG S: -4.07
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4