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

• ChemBase编号: 332723
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(nccc1)c1ccc(CN(CCc2cn(nc2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cccn1)CCc1cnn(c1)C
• InChI: InChI=1S/C17H21N5/c1-20(11-8-16-12-19-21(2)14-16)13-15-4-6-17(7-5-15)22-10-3-9-18-22/h3-7,9-10,12,14H,8,11,13H2,1-2H3
• InChIKey: PRWZIQYDVSQZSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.86352634
• LogD (pH = 7.4): 0.60103965
• Log P: 2.4414554
• 摩尔折射率: 101.2334 cm^3
• 极化性: 34.399597 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.0
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6