4-{4-methyl-3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 622603
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: n1(c(ncc1)C(c1ccccc1)C)c1cc(n2cnnc2)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1ccnc1C(c1ccccc1)C)n1cnnc1
• InChI: InChI=1S/C20H19N5/c1-15-8-9-18(24-13-22-23-14-24)12-19(15)25-11-10-21-20(25)16(2)17-6-4-3-5-7-17/h3-14,16H,1-2H3
• InChIKey: OKUDEVIXQVRRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{4-methyl-3-[2-(1-phenylethyl)imidazol-1-yl]phenyl}-1,2,4-triazole
• 别名: 4-{4-methyl-3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8034294
• LogD (pH = 7.4): 3.5115023
• Log P: 3.5529354
• 摩尔折射率: 120.9493 cm^3
• 极化性: 38.620834 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.96
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4