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

• ChemBase编号: 702338
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(cn(nc1)C)CN(Cc1c(Cn2nccc2)cccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccc1Cn1cccn1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H27N5/c1-17(2)12-24(14-18-11-22-23(3)13-18)15-19-7-4-5-8-20(19)16-25-10-6-9-21-25/h4-11,13,17H,12,14-16H2,1-3H3
• InChIKey: WXUWGBCCLAFKQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3749058
• LogD (pH = 7.4): 2.0496645
• Log P: 3.463612
• 摩尔折射率: 125.3769 cm^3
• 极化性: 39.237885 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.34
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8