(5-{4-phenyl-1-[4-(pyrrolidin-1-yl)butyl]-1H-imidazol-5-yl}furan-2-yl)methanol

• ChemBase编号: 782432
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCCCN1CCCC1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(CCCCN2CCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-16-19-10-11-20(27-19)22-21(18-8-2-1-3-9-18)23-17-25(22)15-7-6-14-24-12-4-5-13-24/h1-3,8-11,17,26H,4-7,12-16H2
• InChIKey: JLQNEISRPZFBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-phenyl-1-[4-(pyrrolidin-1-yl)butyl]-1H-imidazol-5-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{5-phenyl-3-[4-(pyrrolidin-1-yl)butyl]imidazol-4-yl}furan-2-yl)methanol
• 别名: {5-[4-phenyl-1-(4-pyrrolidin-1-ylbutyl)-1H-imidazol-5-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.744012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5997333
• LogD (pH = 7.4): 0.34780678
• Log P: 2.8934164
• 摩尔折射率: 107.8418 cm^3
• 极化性: 43.880554 Å^3
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.52
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 8