4-({3-[3-(6-methylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}methyl)benzonitrile

• ChemBase编号: 729541
• 分子式: C22H17N5
• 平均质量: 351.40388
• 单一同位素质量: 351.14839557
• SMILES: n1n(ccc1c1cc(c2nnc(cc2)C)ccc1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Cn1ccc(n1)c1cccc(c1)c1ccc(nn1)C
• InChI: InChI=1S/C22H17N5/c1-16-5-10-21(25-24-16)19-3-2-4-20(13-19)22-11-12-27(26-22)15-18-8-6-17(14-23)7-9-18/h2-13H,15H2,1H3
• InChIKey: GLSYTNVSVVLSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-(6-methylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}methyl)benzonitrile
• IUPAC传统名: 4-({3-[3-(6-methylpyridazin-3-yl)phenyl]pyrazol-1-yl}methyl)benzonitrile
• 别名: 4-({3-[3-(6-methyl-3-pyridazinyl)phenyl]-1H-pyrazol-1-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9801521
• LogD (pH = 7.4): 3.981734
• Log P: 3.9817543
• 摩尔折射率: 117.1219 cm^3
• 极化性: 42.308243 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: 3.28
• LOG S: -4.83
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4