5-(5-ethylfuran-2-yl)-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole

• ChemBase编号: 757779
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n(cnc1c1ccccc1)Cc1n2c(nn1)CCC2)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C21H21N5O/c1-2-16-10-11-17(27-16)21-20(15-7-4-3-5-8-15)22-14-25(21)13-19-24-23-18-9-6-12-26(18)19/h3-5,7-8,10-11,14H,2,6,9,12-13H2,1H3
• InChIKey: CNANDYILZJRUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethylfuran-2-yl)-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 5-(5-ethylfuran-2-yl)-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• 别名: 3-{[5-(5-ethyl-2-furyl)-4-phenyl-1H-imidazol-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7049034
• LogD (pH = 7.4): 2.7528932
• Log P: 2.753546
• 摩尔折射率: 105.0953 cm^3
• 极化性: 41.46817 Å^3
• 极化表面积: 61.67 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: 2.68
• LOG S: -4.11
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5