1-(2-fluoroethyl)-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole

• ChemBase编号: 756996
• 分子式: C17H14FN5
• 平均质量: 307.3249632
• 单一同位素质量: 307.12332369
• SMILES: c1(c2n(nc1)cccn2)c1c(ncn1CCF)c1ccccc1
• Canonical SMILES: FCCn1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C17H14FN5/c18-7-10-22-12-20-15(13-5-2-1-3-6-13)16(22)14-11-21-23-9-4-8-19-17(14)23/h1-6,8-9,11-12H,7,10H2
• InChIKey: NZGMNNVSOPZECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoroethyl)-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC传统名: 1-(2-fluoroethyl)-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• 别名: 3-[1-(2-fluoroethyl)-4-phenyl-1H-imidazol-5-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4775758
• LogD (pH = 7.4): 2.5583148
• Log P: 2.5594707
• 摩尔折射率: 96.0032 cm^3
• 极化性: 34.3926 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.72
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3