2-{2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyrazine

• ChemBase编号: 658765
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c2n(cnc2c2ccccc2)C(Cc2nccnc2)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1c(ncn1C(Cc1cnccn1)C)c1ccccc1)C
• InChI: InChI=1S/C22H24N6/c1-4-27-14-20(17(3)26-27)22-21(18-8-6-5-7-9-18)25-15-28(22)16(2)12-19-13-23-10-11-24-19/h5-11,13-16H,4,12H2,1-3H3
• InChIKey: DUQOSHSOGWMAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyrazine
• IUPAC传统名: 2-{2-[5-(1-ethyl-3-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]propyl}pyrazine
• 别名: 2-{2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.494573
• LogD (pH = 7.4): 2.6171126
• Log P: 2.6189802
• 摩尔折射率: 120.8257 cm^3
• 极化性: 44.44954 Å^3
• 极化表面积: 61.42 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: 2.33
• LOG S: -3.9
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6