4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-pyrazole-3-carbonitrile

• ChemBase编号: 782588
• 分子式: C15H13N5
• 平均质量: 263.29722
• 单一同位素质量: 263.11709544
• SMILES: n1(nc(cc1C)C)c1cc(c2c(n[nH]c2)C#N)ccc1
• Canonical SMILES: N#Cc1n[nH]cc1c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C15H13N5/c1-10-6-11(2)20(19-10)13-5-3-4-12(7-13)14-9-17-18-15(14)8-16/h3-7,9H,1-2H3,(H,17,18)
• InChIKey: PJVZMGGYZWHSJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.086621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.582037
• LogD (pH = 7.4): 2.583335
• Log P: 2.5833516
• 摩尔折射率: 78.3341 cm^3
• 极化性: 30.560568 Å^3
• 极化表面积: 70.29 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: 1
• Log P: 2.52
• LOG S: -3.54
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 2