4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-methylpyridine

• ChemBase编号: 496136
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1n(Cc2n(ccn2)CC)ccc1c1cc(c2c(cncc2)C)ccc1
• Canonical SMILES: CCn1ccnc1Cn1ccc(n1)c1cccc(c1)c1ccncc1C
• InChI: InChI=1S/C21H21N5/c1-3-25-12-10-23-21(25)15-26-11-8-20(24-26)18-6-4-5-17(13-18)19-7-9-22-14-16(19)2/h4-14H,3,15H2,1-2H3
• InChIKey: NGRSBOZXFRWOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-methylpyridine
• IUPAC传统名: 4-(3-{1-[(1-ethylimidazol-2-yl)methyl]pyrazol-3-yl}phenyl)-3-methylpyridine
• 别名: 4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.59364
• LogD (pH = 7.4): 3.5858693
• Log P: 3.6368093
• 摩尔折射率: 114.2858 cm^3
• 极化性: 41.76909 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.34
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5