5-(1H-imidazol-1-ylmethyl)-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridine

• ChemBase编号: 522665
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c1(n2nccc2)c(c2ncc(Cn3cncc3)cc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(cn1)Cn1ccnc1
• InChI: InChI=1S/C19H17N5/c1-15-3-5-17(19(11-15)24-9-2-7-22-24)18-6-4-16(12-21-18)13-23-10-8-20-14-23/h2-12,14H,13H2,1H3
• InChIKey: OMIVOJUZETXZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridine
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-2-[4-methyl-2-(pyrazol-1-yl)phenyl]pyridine
• 别名: 5-(1H-imidazol-1-ylmethyl)-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6651251
• LogD (pH = 7.4): 3.1537392
• Log P: 3.2175682
• 摩尔折射率: 94.5323 cm^3
• 极化性: 37.454605 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: 2.43
• LOG S: -3.58
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4