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

• ChemBase编号: 791629
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(c(ncc1)c1nc(ccc1)C)C(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)c1nccn1C(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H20N6/c1-16-6-5-9-18(24-16)20-22-11-13-26(20)19(17-7-3-2-4-8-17)10-12-25-15-21-14-23-25/h2-9,11,13-15,19H,10,12H2,1H3
• InChIKey: PATKJGOPSFCMPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7879348
• LogD (pH = 7.4): 2.790005
• Log P: 2.7900314
• 摩尔折射率: 122.3884 cm^3
• 极化性: 38.767776 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.5
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6