6-methyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine-3-carbonitrile

• ChemBase编号: 765993
• 分子式: C22H17N5
• 平均质量: 351.40388
• 单一同位素质量: 351.14839557
• SMILES: n1n(ccc1c1cc(c2nc(ccc2C#N)C)ccc1)Cc1ccncc1
• Canonical SMILES: N#Cc1ccc(nc1c1cccc(c1)c1ccn(n1)Cc1ccncc1)C
• InChI: InChI=1S/C22H17N5/c1-16-5-6-20(14-23)22(25-16)19-4-2-3-18(13-19)21-9-12-27(26-21)15-17-7-10-24-11-8-17/h2-13H,15H2,1H3
• InChIKey: DSLJRZSYQOAKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]phenyl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{3-[1-(4-pyridinylmethyl)-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): 3.5616014
• LogD (pH = 7.4): 3.7408328
• Log P: 3.743852
• 摩尔折射率: 115.1017 cm^3
• 极化性: 42.29863 Å^3
• 极化表面积: 67.39 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: 3.35
• LOG S: -3.59
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4