1,3-dimethyl-5-(2,3,5-trimethylphenoxy)-1H-pyrazole-4-carbonitrile

• ChemBase编号: 284687
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c1(c(c(nn1C)C)C#N)Oc1c(c(cc(c1)C)C)C
• Canonical SMILES: N#Cc1c(C)nn(c1Oc1cc(C)cc(c1C)C)C
• InChI: InChI=1S/C15H17N3O/c1-9-6-10(2)11(3)14(7-9)19-15-13(8-16)12(4)17-18(15)5/h6-7H,1-5H3
• InChIKey: NKMHMHNLWLXZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(2,3,5-trimethylphenoxy)-1H-pyrazole-4-carbonitrile
• IUPAC传统名: 1,3-dimethyl-5-(2,3,5-trimethylphenoxy)pyrazole-4-carbonitrile
• 别名: 1,3-dimethyl-5-(2,3,5-trimethylphenoxy)-1H-pyrazole-4-carbonitrile

登记号

• MDL号: MFCD19005760
• PubChem SID: 180670218
• PubChem CID: 56803582

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.518291
• LogD (pH = 7.4): 3.518413
• Log P: 3.5184145
• 摩尔折射率: 85.8922 cm^3
• 极化性: 28.117218 Å^3
• 极化表面积: 50.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 69 - 71°C
• 疏水性(logP): 3.859

产品相关信息

• 纯度: 95%