3-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-4-methylpyridine

• ChemBase编号: 556508
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1n(Cc2n(cnc2)CC)ccc1c1cc(c2c(ccnc2)C)ccc1
• Canonical SMILES: CCn1cncc1Cn1ccc(n1)c1cccc(c1)c1cnccc1C
• InChI: InChI=1S/C21H21N5/c1-3-25-15-23-12-19(25)14-26-10-8-21(24-26)18-6-4-5-17(11-18)20-13-22-9-7-16(20)2/h4-13,15H,3,14H2,1-2H3
• InChIKey: LMZJKTZXHNHWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-4-methylpyridine
• IUPAC传统名: 3-(3-{1-[(3-ethylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)-4-methylpyridine
• 别名: 3-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-4-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.681842
• LogD (pH = 7.4): 3.4161842
• Log P: 3.483644
• 摩尔折射率: 114.8363 cm^3
• 极化性: 41.768635 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