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

• ChemBase编号: 450854
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(nnc(c1)c1c(Cn2nccc2)cccc1)C(c1ncccc1C)C
• Canonical SMILES: Cc1cccnc1C(n1nnc(c1)c1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C20H20N6/c1-15-7-5-10-21-20(15)16(2)26-14-19(23-24-26)18-9-4-3-8-17(18)13-25-12-6-11-22-25/h3-12,14,16H,13H2,1-2H3
• InChIKey: CKANTOUDFMJHIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7757587
• LogD (pH = 7.4): 3.8746653
• Log P: 3.8760972
• 摩尔折射率: 123.0672 cm^3
• 极化性: 39.456516 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.14
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5