{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 672489
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1c(C)cc(cc1n1cccn1)C)CCn1cccn1
• InChI: InChI=1S/C19H25N5/c1-4-22(11-12-23-9-5-7-20-23)15-18-17(3)13-16(2)14-19(18)24-10-6-8-21-24/h5-10,13-14H,4,11-12,15H2,1-3H3
• InChIKey: SRQUNVAYOIZMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40123406
• LogD (pH = 7.4): 1.9838428
• Log P: 3.6136928
• 摩尔折射率: 110.7858 cm^3
• 极化性: 38.013927 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.69
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7