1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 521831
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H]2[C@H](COC2)OCC)c(nn(c1C)CC)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1cnc(c1c1c(C)nn(c1C)CC)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-5-26-16(4)20(15(3)24-26)22-21(17-10-8-7-9-11-17)23-14-25(22)18-12-27-13-19(18)28-6-2/h7-11,14,18-19H,5-6,12-13H2,1-4H3/t18-,19-/m0/s1
• InChIKey: XDVFOYULZRQZDB-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-phenylimidazole
• 别名: 4-{1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}-1-ethyl-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8853402
• LogD (pH = 7.4): 3.0034342
• Log P: 3.0052197
• 摩尔折射率: 121.2876 cm^3
• 极化性: 44.629368 Å^3
• 极化表面积: 54.1 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.09
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 6