2-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridine

• ChemBase编号: 543409
• 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(c2nc(ccc2)C)ccc1
• Canonical SMILES: CCn1ccnc1Cn1ccc(n1)c1cccc(c1)c1cccc(n1)C
• InChI: InChI=1S/C21H21N5/c1-3-25-13-11-22-21(25)15-26-12-10-20(24-26)18-8-5-7-17(14-18)19-9-4-6-16(2)23-19/h4-14H,3,15H2,1-2H3
• InChIKey: GGSZMKAIKLLTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridine
• IUPAC传统名: 2-(3-{1-[(1-ethylimidazol-2-yl)methyl]pyrazol-3-yl}phenyl)-6-methylpyridine
• 别名: 2-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7283938
• LogD (pH = 7.4): 3.5928295
• Log P: 3.6406085
• 摩尔折射率: 113.4641 cm^3
• 极化性: 41.77424 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: 3.6
• LOG S: -4.78
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5