2-{[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}benzonitrile

• ChemBase编号: 85322
• 分子式: C18H13ClN4
• 平均质量: 320.77562
• 单一同位素质量: 320.08287412
• SMILES: n1(c2ccccc2)c(c(/C=N/c2c(cccc2)C#N)c(n1)C)Cl
• Canonical SMILES: N#Cc1ccccc1/N=C/c1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C18H13ClN4/c1-13-16(12-21-17-10-6-5-7-14(17)11-20)18(19)23(22-13)15-8-3-2-4-9-15/h2-10,12H,1H3
• InChIKey: BSBKEHJHEHPUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}benzonitrile
• IUPAC传统名: 2-{[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]amino}benzonitrile
• 别名: 2-{[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino}benzonitrile

登记号

• MDL号: MFCD01571026
• PubChem SID: 162072438
• PubChem CID: 2795287

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.239781
• LogD (pH = 7.4): 4.239846
• Log P: 4.2398467
• 摩尔折射率: 94.8683 cm^3
• 极化性: 35.047966 Å^3
• 极化表面积: 53.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true