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

• ChemBase编号: 539893
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C14H24N6O/c1-12(2)20-11-16-17-14(20)10-18(3)9-13-15-5-6-19(13)7-8-21-4/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: OUDYCNMNHRFFFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.78272736
• LogD (pH = 7.4): -0.2551249
• Log P: -0.2381835
• 摩尔折射率: 83.9974 cm^3
• 极化性: 31.311245 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.83
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8