4-(1-methyl-1H-imidazol-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 572787
• 分子式: C12H14N8
• 平均质量: 270.29316
• 单一同位素质量: 270.13414249
• SMILES: c1(nnn(c1)Cc1n2c(nn1)CCC2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C12H14N8/c1-18-6-4-13-12(18)9-7-19(17-14-9)8-11-16-15-10-3-2-5-20(10)11/h4,6-7H,2-3,5,8H2,1H3
• InChIKey: NWBIJRCLXGERTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole
• 别名: 3-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24111284
• LogD (pH = 7.4): -0.17244433
• Log P: -0.1714817
• 摩尔折射率: 95.2428 cm^3
• 极化性: 27.088497 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.66
• LOG S: -1.06
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 3