[(1-benzyl-1H-imidazol-2-yl)methyl](methyl)[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 710048
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C23H25N5/c1-26(16-21-17-27(2)25-23(21)20-11-7-4-8-12-20)18-22-24-13-14-28(22)15-19-9-5-3-6-10-19/h3-14,17H,15-16,18H2,1-2H3
• InChIKey: YKSXVKUMPDNJMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.803444
• LogD (pH = 7.4): 3.9116657
• Log P: 4.0028973
• 摩尔折射率: 124.672 cm^3
• 极化性: 44.736576 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: 3.63
• LOG S: -4.0
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7