2-methyl-2-[4-(4-methylphthalazin-1-yl)phenyl]propanenitrile

• ChemBase编号: 774696
• 分子式: C19H17N3
• 平均质量: 287.35838
• 单一同位素质量: 287.14224756
• SMILES: n1c(c2c(c(n1)C)cccc2)c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1nnc(c2c1cccc2)C)(C)C
• InChI: InChI=1S/C19H17N3/c1-13-16-6-4-5-7-17(16)18(22-21-13)14-8-10-15(11-9-14)19(2,3)12-20/h4-11H,1-3H3
• InChIKey: WMCKKCAUEIEJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(4-methylphthalazin-1-yl)phenyl]propanenitrile
• IUPAC传统名: 2-methyl-2-[4-(4-methylphthalazin-1-yl)phenyl]propanenitrile
• 别名: 2-methyl-2-[4-(4-methylphthalazin-1-yl)phenyl]propanenitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7202044
• LogD (pH = 7.4): 3.7243705
• Log P: 3.724424
• 摩尔折射率: 88.9327 cm^3
• 极化性: 36.13011 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.92
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 2