3-methyl-5-{4-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 614080
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1c1ccc(cc1)c1nnc([nH]1)C)c1ccccc1
• InChI: InChI=1S/C20H19N5/c1-14(16-6-4-3-5-7-16)20-21-12-13-25(20)18-10-8-17(9-11-18)19-22-15(2)23-24-19/h3-14H,1-2H3,(H,22,23,24)
• InChIKey: OQDQQQCKXXGDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{4-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-{4-[2-(1-phenylethyl)imidazol-1-yl]phenyl}-4H-1,2,4-triazole
• 别名: 3-methyl-5-{4-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.687932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.553258
• LogD (pH = 7.4): 3.2616491
• Log P: 3.3057144
• 摩尔折射率: 120.4568 cm^3
• 极化性: 38.616707 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.75
• LOG S: -3.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4