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

• ChemBase编号: 587400
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(ncc(c1)CN(Cc1n(ccn1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1nccn1C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C16H19N5/c1-19(13-16-17-8-9-20(16)2)11-14-10-18-21(12-14)15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3
• InChIKey: PAJFYWDGAGHUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl][(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl][(1-phenylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-[(1-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): 1.064619
• LogD (pH = 7.4): 1.8686048
• Log P: 1.9033067
• 摩尔折射率: 84.7535 cm^3
• 极化性: 32.639248 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 1.84
• LOG S: -1.82
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5