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

• ChemBase编号: 388983
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)CC(N1CCCC1)c1occc1
• Canonical SMILES: Cc1[nH]cc(n1)c1n(cnc1c1ccccc1)CC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C23H25N5O/c1-17-24-14-19(26-17)23-22(18-8-3-2-4-9-18)25-16-28(23)15-20(21-10-7-13-29-21)27-11-5-6-12-27/h2-4,7-10,13-14,16,20H,5-6,11-12,15H2,1H3,(H,24,26)
• InChIKey: AUWQNOXANKRNHS-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-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3'-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.654004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48748127
• LogD (pH = 7.4): 1.6671752
• Log P: 3.3381279
• 摩尔折射率: 112.9447 cm^3
• 极化性: 45.901913 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: 3.36
• LOG S: -3.89
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6