5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridine-2-carbonitrile

• ChemBase编号: 548162
• 分子式: C18H16N4
• 平均质量: 288.34644
• 单一同位素质量: 288.13749653
• SMILES: n1(c2c(ccc(c2)C)c2cnc(C#N)cc2)nc(cc1C)C
• Canonical SMILES: N#Cc1ccc(cn1)c1ccc(cc1n1nc(cc1C)C)C
• InChI: InChI=1S/C18H16N4/c1-12-4-7-17(15-5-6-16(10-19)20-11-15)18(8-12)22-14(3)9-13(2)21-22/h4-9,11H,1-3H3
• InChIKey: GVCALUADJXWWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]pyridine-2-carbonitrile
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5736163
• LogD (pH = 7.4): 3.5749002
• Log P: 3.5749166
• 摩尔折射率: 87.531 cm^3
• 极化性: 34.656414 Å^3
• 极化表面积: 54.5 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: 3.83
• LOG S: -4.84
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 2