1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 640170
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: n1(nnc(c1)c1cc(n2nccc2)ccc1)C(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(n1nnc(c1)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H16N6S/c1-12(17-11-24-13(2)19-17)23-10-16(20-21-23)14-5-3-6-15(9-14)22-8-4-7-18-22/h3-12H,1-2H3
• InChIKey: MSNHPOIGDUKEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-[3-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• 别名: 1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-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): 3.2948296
• LogD (pH = 7.4): 3.29568
• Log P: 3.295691
• 摩尔折射率: 104.6777 cm^3
• 极化性: 37.014427 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: 2.27
• LOG S: -3.59
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4