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

• ChemBase编号: 761679
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(Cc1c(nc[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C16H19N5/c1-12-15(18-11-17-12)10-21(2)9-14-8-19-20-16(14)13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: IOVDNQIQBFQLHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25921693
• LogD (pH = 7.4): 1.4533584
• Log P: 1.9092766
• 摩尔折射率: 85.0887 cm^3
• 极化性: 33.34276 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 1.69
• LOG S: -1.69
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5