2-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)pyridine

• ChemBase编号: 574576
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nnn(c1)Cc1ncccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nnn(c1)Cc1ccccn1
• InChI: InChI=1S/C19H18N6/c1-14-10-15(2)19(18(11-14)25-9-5-8-21-25)17-13-24(23-22-17)12-16-6-3-4-7-20-16/h3-11,13H,12H2,1-2H3
• InChIKey: KSMAPISQLRTWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)pyridine
• 别名: 2-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.70448
• LogD (pH = 7.4): 3.7535734
• Log P: 3.7542396
• 摩尔折射率: 108.4602 cm^3
• 极化性: 38.312298 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: 2.67
• LOG S: -2.59
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4