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

• ChemBase编号: 758286
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2n(c3ccc(cc3)OC)ccn2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C18H22N6O/c1-13-20-18(22-21-13)16-4-3-10-23(16)12-17-19-9-11-24(17)14-5-7-15(25-2)8-6-14/h5-9,11,16H,3-4,10,12H2,1-2H3,(H,20,21,22)
• InChIKey: DPCJAYYAIMKWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.359219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.748556
• LogD (pH = 7.4): 2.1697547
• Log P: 2.2251003
• 摩尔折射率: 107.0511 cm^3
• 极化性: 37.21073 Å^3
• 极化表面积: 71.86 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: 1
• Log P: 2.0
• LOG S: -2.37
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5