2-(1H-imidazol-2-yl)-1-[3-methoxy-4-(pyrrolidin-1-yl)phenyl]-1H-imidazole

• ChemBase编号: 354304
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n(c2cc(c(N3CCCC3)cc2)OC)ccn1)c1ncc[nH]1
• Canonical SMILES: COc1cc(ccc1N1CCCC1)n1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C17H19N5O/c1-23-15-12-13(4-5-14(15)21-9-2-3-10-21)22-11-8-20-17(22)16-18-6-7-19-16/h4-8,11-12H,2-3,9-10H2,1H3,(H,18,19)
• InChIKey: NTRAOQZKBZGXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-1-[3-methoxy-4-(pyrrolidin-1-yl)phenyl]-1H-imidazole
• IUPAC传统名: 2-(1H-imidazol-2-yl)-1-[3-methoxy-4-(pyrrolidin-1-yl)phenyl]imidazole
• 别名: 1-(3-methoxy-4-pyrrolidin-1-ylphenyl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 11.155676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1119745
• LogD (pH = 7.4): 2.3724165
• Log P: 2.3764255
• 摩尔折射率: 120.461 cm^3
• 极化性: 34.112343 Å^3
• 极化表面积: 58.97 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.99
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4