5-ethyl-2-{1-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 640952
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)c1cc(n2cnnc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1ccc(cn1)CC)n1cnnc1
• InChI: InChI=1S/C19H18N6O/c1-3-14-4-6-16(21-11-14)19-20-8-9-25(19)17-10-15(5-7-18(17)26-2)24-12-22-23-13-24/h4-13H,3H2,1-2H3
• InChIKey: VDVNKERZFABKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[2-methoxy-5-(1,2,4-triazol-4-yl)phenyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-{1-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5312293
• LogD (pH = 7.4): 2.5323753
• Log P: 2.53239
• 摩尔折射率: 130.8491 cm^3
• 极化性: 39.131237 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.59
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5