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

• ChemBase编号: 600154
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c(c(nc1)c1ccccc1)C(CCC)C)Cc1n2c(nn1)CCC2
• Canonical SMILES: CCCC(c1n(cnc1c1ccccc1)Cc1nnc2n1CCC2)C
• InChI: InChI=1S/C20H25N5/c1-3-8-15(2)20-19(16-9-5-4-6-10-16)21-14-24(20)13-18-23-22-17-11-7-12-25(17)18/h4-6,9-10,14-15H,3,7-8,11-13H2,1-2H3
• InChIKey: ZGHBPTJPJABHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pentan-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-(pentan-2-yl)-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• 别名: 3-{[5-(1-methylbutyl)-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): 2.8309848
• LogD (pH = 7.4): 3.3623078
• Log P: 3.380183
• 摩尔折射率: 101.3643 cm^3
• 极化性: 39.16925 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.97
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6