1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-5-[5-(1H-pyrazol-5-yl)furan-2-yl]-1H-imidazole

• ChemBase编号: 365515
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(c2oc(c3[nH]ncc3)cc2)c(nc1)c1ccccc1)[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1n1cnc(c1c1ccc(o1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-26-19-12-27-11-16(19)25-13-22-20(14-5-3-2-4-6-14)21(25)18-8-7-17(28-18)15-9-10-23-24-15/h2-10,13,16,19H,11-12H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: DXCIWVSLGFMQFZ-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-5-[5-(1H-pyrazol-5-yl)furan-2-yl]-1H-imidazole
• IUPAC传统名: 1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-5-[5-(2H-pyrazol-3-yl)furan-2-yl]imidazole
• 别名: 5-(5-{1-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}-2-furyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.224157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3411405
• LogD (pH = 7.4): 2.383257
• Log P: 2.3844705
• 摩尔折射率: 104.1153 cm^3
• 极化性: 43.48805 Å^3
• 极化表面积: 78.1 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.49
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 5