2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]propanedinitrile

• ChemBase编号: 85145
• 分子式: C14H9ClN4
• 平均质量: 268.70106
• 单一同位素质量: 268.05157399
• SMILES: n1(c2ccccc2)c(c(c(n1)C)C=C(C#N)C#N)Cl
• Canonical SMILES: N#CC(=Cc1c(C)nn(c1Cl)c1ccccc1)C#N
• InChI: InChI=1S/C14H9ClN4/c1-10-13(7-11(8-16)9-17)14(15)19(18-10)12-5-3-2-4-6-12/h2-7H,1H3
• InChIKey: JLULGJXCYHRHFH-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]propanedinitrile
• IUPAC传统名: 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
• 别名: 2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]malononitrile

登记号

• MDL号: MFCD00790562
• PubChem SID: 162072261
• PubChem CID: 737076

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7087214
• LogD (pH = 7.4): 2.7088034
• Log P: 2.7088044
• 摩尔折射率: 74.8519 cm^3
• 极化性: 27.95508 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true