4-(1-methyl-1H-imidazol-2-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 684043
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: c1(nnn(c1)Cc1n(cnc1)CC(C)C)c1n(ccn1)C
• Canonical SMILES: CC(Cn1cncc1Cn1nnc(c1)c1nccn1C)C
• InChI: InChI=1S/C14H19N7/c1-11(2)7-20-10-15-6-12(20)8-21-9-13(17-18-21)14-16-4-5-19(14)3/h4-6,9-11H,7-8H2,1-3H3
• InChIKey: FNMLVSRVCXEDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1,2,3-triazole
• 别名: 1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9397026
• LogD (pH = 7.4): 1.4716076
• Log P: 1.5300401
• 摩尔折射率: 101.9853 cm^3
• 极化性: 30.57533 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.29
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5