2-methyl-4-[3-(2-phenylethyl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 821687
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ncc1)C)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1ccnc(c1)C)CCc1ccccc1)n1cccn1
• InChI: InChI=1S/C22H24N6/c1-3-20(27-15-7-13-24-27)22-25-21(11-10-18-8-5-4-6-9-18)26-28(22)19-12-14-23-17(2)16-19/h4-9,12-16,20H,3,10-11H2,1-2H3
• InChIKey: HBGGTEZPIDQKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(2-phenylethyl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-methyl-4-[3-(2-phenylethyl)-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazol-1-yl]pyridine
• 别名: 2-methyl-4-{3-(2-phenylethyl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7945678
• LogD (pH = 7.4): 3.5882792
• Log P: 4.2827077
• 摩尔折射率: 121.8366 cm^3
• 极化性: 42.36404 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7