2-(1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-3-methylpyridine

• ChemBase编号: 541457
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(nnc(c1)c1cc(n2nc(cc2C)C)ccc1)C(c1ncccc1C)C
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)c1nnn(c1)C(c1ncccc1C)C)C
• InChI: InChI=1S/C21H22N6/c1-14-7-6-10-22-21(14)17(4)26-13-20(23-25-26)18-8-5-9-19(12-18)27-16(3)11-15(2)24-27/h5-13,17H,1-4H3
• InChIKey: YWHSXTJCKWOUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-3-methylpyridine
• IUPAC传统名: 2-(1-{4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}ethyl)-3-methylpyridine
• 别名: 2-(1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-3-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0389514
• LogD (pH = 7.4): 4.1390667
• Log P: 4.140514
• 摩尔折射率: 117.6541 cm^3
• 极化性: 41.917152 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: 3.28
• LOG S: -3.31
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4