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

• ChemBase编号: 723520
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(Cc1[nH]cnc1C)Cc1cnn(c1)C
• InChI: InChI=1S/C13H21N5O/c1-11-13(15-10-14-11)9-18(4-5-19-3)8-12-6-16-17(2)7-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,14,15)
• InChIKey: MVLHKWOAQCTLJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7543931
• LogD (pH = 7.4): -0.17929399
• Log P: -0.04709848
• 摩尔折射率: 86.584 cm^3
• 极化性: 28.496431 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.39
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7