5-{2-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-2-methylpyridine

• ChemBase编号: 571712
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2c(n3nccc3)ccc(c2)OC)n(c2cnc(cc2)C)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1nccn1c1ccc(nc1)C)n1cccn1
• InChI: InChI=1S/C19H17N5O/c1-14-4-5-15(13-21-14)23-11-9-20-19(23)17-12-16(25-2)6-7-18(17)24-10-3-8-22-24/h3-13H,1-2H3
• InChIKey: BKRLKXNKAGECQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-2-methylpyridine
• IUPAC传统名: 5-{2-[5-methoxy-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}-2-methylpyridine
• 别名: 5-{2-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9442558
• LogD (pH = 7.4): 2.5886836
• Log P: 2.6030254
• 摩尔折射率: 116.3675 cm^3
• 极化性: 38.175705 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.92
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4