{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 473691
• 分子式: C12H20N6O
• 平均质量: 264.3268
• 单一同位素质量: 264.16985929
• SMILES: c1(n(cnn1)CCOC)CN(Cc1nc([nH]c1)C)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1c[nH]c(n1)C)C
• InChI: InChI=1S/C12H20N6O/c1-10-13-6-11(15-10)7-17(2)8-12-16-14-9-18(12)4-5-19-3/h6,9H,4-5,7-8H2,1-3H3,(H,13,15)
• InChIKey: JUJXVNHWWUKICX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2629592
• LogD (pH = 7.4): -1.2034256
• Log P: -1.1038724
• 摩尔折射率: 74.5248 cm^3
• 极化性: 27.64244 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -0.47
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7