1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 721883
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1n[nH]c2c1CCC2
• Canonical SMILES: C1OCC(C1)c1n(cnc1c1ccccc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H22N4O/c1-2-5-14(6-3-1)19-20(15-9-10-25-12-15)24(13-21-19)11-18-16-7-4-8-17(16)22-23-18/h1-3,5-6,13,15H,4,7-12H2,(H,22,23)
• InChIKey: SRYSJNZBGDKRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 3-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 16.111866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.416038
• LogD (pH = 7.4): 2.8436828
• Log P: 2.854964
• 摩尔折射率: 98.359 cm^3
• 极化性: 38.149345 Å^3
• 极化表面积: 55.73 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: 1.92
• LOG S: -3.28
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4