[(4-methyl-1H-imidazol-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 754945
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1[nH]cnc1C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C14H23N5/c1-11(2)6-19(8-13-5-17-18(4)7-13)9-14-12(3)15-10-16-14/h5,7,10-11H,6,8-9H2,1-4H3,(H,15,16)
• InChIKey: QIONIEFSYOUFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-1H-imidazol-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(5-methyl-3H-imidazol-4-yl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 2-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1286478
• LogD (pH = 7.4): 0.6500559
• Log P: 1.2441802
• 摩尔折射率: 89.2847 cm^3
• 极化性: 29.640156 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.26
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6