6-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile

• ChemBase编号: 330123
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2ncc(C#N)cc2)ccc1
• Canonical SMILES: N#Cc1ccc(nc1)c1cccc(c1)c1ccn(n1)Cc1cncn1C
• InChI: InChI=1S/C20H16N6/c1-25-14-22-12-18(25)13-26-8-7-20(24-26)17-4-2-3-16(9-17)19-6-5-15(10-21)11-23-19/h2-9,11-12,14H,13H2,1H3
• InChIKey: DIMQCNCMYGIDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(3-{1-[(3-methylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• 别名: 6-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3254964
• LogD (pH = 7.4): 2.7900944
• Log P: 2.8553612
• 摩尔折射率: 110.3961 cm^3
• 极化性: 39.956806 Å^3
• 极化表面积: 72.32 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: 2.2
• LOG S: -3.82
• 极化表面积: 72.32 Å^2
• 可自由旋转的化学键: 4