4-{3-[1-(2-fluoroethyl)-1H-pyrazol-3-yl]phenyl}-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 862020
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: c1(nc(nc(c1)c1cc(c2nn(cc2)CCF)ccc1)C)n1nccc1
• Canonical SMILES: FCCn1ccc(n1)c1cccc(c1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C19H17FN6/c1-14-22-18(13-19(23-14)26-9-3-8-21-26)16-5-2-4-15(12-16)17-6-10-25(24-17)11-7-20/h2-6,8-10,12-13H,7,11H2,1H3
• InChIKey: SDOBOZLWXJFMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(2-fluoroethyl)-1H-pyrazol-3-yl]phenyl}-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-{3-[1-(2-fluoroethyl)pyrazol-3-yl]phenyl}-2-methyl-6-(pyrazol-1-yl)pyrimidine
• 别名: 4-{3-[1-(2-fluoroethyl)-1H-pyrazol-3-yl]phenyl}-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7143369
• LogD (pH = 7.4): 3.789989
• Log P: 3.791045
• 摩尔折射率: 109.0539 cm^3
• 极化性: 38.700077 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: 3.73
• LOG S: -4.93
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4