methyl[(4-methyl-1H-imidazol-5-yl)methyl][(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 705217
• 分子式: C12H20N6
• 平均质量: 248.3274
• 单一同位素质量: 248.17494467
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(nc[nH]1)C)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1[nH]cnc1C)C
• InChI: InChI=1S/C12H20N6/c1-4-5-18-9-15-16-12(18)7-17(3)6-11-10(2)13-8-14-11/h8-9H,4-7H2,1-3H3,(H,13,14)
• InChIKey: JDIKUPIKUKTVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl][(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl][(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-5-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.055622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2376024
• LogD (pH = 7.4): -0.38047898
• Log P: -0.33073184
• 摩尔折射率: 73.3044 cm^3
• 极化性: 26.9315 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.87
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6