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

• ChemBase编号: 682253
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(n2c(nn1)CCC2)Cn1c(c2cc(c(cc2C)C)Cn2ncnc2)ncc1
• Canonical SMILES: Cc1cc(C)c(cc1c1nccn1Cc1nnc2n1CCC2)Cn1cncn1
• InChI: InChI=1S/C20H22N8/c1-14-8-15(2)17(9-16(14)10-27-13-21-12-23-27)20-22-5-7-26(20)11-19-25-24-18-4-3-6-28(18)19/h5,7-9,12-13H,3-4,6,10-11H2,1-2H3
• InChIKey: WSDIUBMPUVBCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-5-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazol-2-yl)phenyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2,4-dimethyl-5-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazol-2-yl)phenyl]methyl}-1,2,4-triazole
• 别名: 3-({2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2988136
• LogD (pH = 7.4): 1.8675624
• Log P: 1.8883401
• 摩尔折射率: 131.1269 cm^3
• 极化性: 40.141388 Å^3
• 极化表面积: 79.24 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.58
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5