1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 343344
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n(cnc1c1ccccc1)CC(N1CCCC1)c1occc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ncc[nH]1)CC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C22H23N5O/c1-2-7-17(8-3-1)20-21(22-23-10-11-24-22)27(16-25-20)15-18(19-9-6-14-28-19)26-12-4-5-13-26/h1-3,6-11,14,16,18H,4-5,12-13,15H2,(H,23,24)
• InChIKey: QFXRMXIVRMDKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-(1H-imidazol-2-yl)-4-phenylimidazole
• 别名: 3'-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.024123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3000945
• LogD (pH = 7.4): 1.6586667
• Log P: 3.2067578
• 摩尔折射率: 118.8414 cm^3
• 极化性: 43.430298 Å^3
• 极化表面积: 62.88 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.56
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6