methyl[(3-methyl-1H-pyrazol-5-yl)methyl]{[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 629220
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(nccc1)c1ccc(CN(Cc2[nH]nc(c2)C)C)cc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H19N5/c1-13-10-15(19-18-13)12-20(2)11-14-4-6-16(7-5-14)21-9-3-8-17-21/h3-10H,11-12H2,1-2H3,(H,18,19)
• InChIKey: DUHOSJZBCLGPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-pyrazol-5-yl)methyl]{[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-2H-pyrazol-3-yl)methyl]{[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-methyl-1H-pyrazol-5-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.60916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.072380744
• LogD (pH = 7.4): 1.7167805
• Log P: 2.0804894
• 摩尔折射率: 85.7314 cm^3
• 极化性: 32.63213 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.09
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5