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

• ChemBase编号: 713173
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2ccc(n3cncc3)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H20N6/c1-13-19-17(21-20-13)16-3-2-9-22(16)11-14-4-6-15(7-5-14)23-10-8-18-12-23/h4-8,10,12,16H,2-3,9,11H2,1H3,(H,19,20,21)
• InChIKey: PTELXGSHGOAYQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3856535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.086215615
• LogD (pH = 7.4): 1.9731733
• Log P: 2.0128107
• 摩尔折射率: 101.2609 cm^3
• 极化性: 34.69865 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.23
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4