[5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-phenyl-1H-imidazol-5-yl)furan-2-yl]methanol

• ChemBase编号: 718269
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c2c1CCC2)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1n(cnc1c1ccccc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H20N4O2/c26-12-15-9-10-19(27-15)21-20(14-5-2-1-3-6-14)22-13-25(21)11-18-16-7-4-8-17(16)23-24-18/h1-3,5-6,9-10,13,26H,4,7-8,11-12H2,(H,23,24)
• InChIKey: LZGXWDWKHCSTPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-phenyl-1H-imidazol-5-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-phenylimidazol-4-yl)furan-2-yl]methanol
• 别名: {5-[4-phenyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-imidazol-5-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.741405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7288644
• LogD (pH = 7.4): 2.7729628
• Log P: 2.7735603
• 摩尔折射率: 103.4622 cm^3
• 极化性: 41.185234 Å^3
• 极化表面积: 79.87 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 79.87 Å^2
• 可自由旋转的化学键: 5