2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 678023
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H18FN5/c19-15-6-4-13(5-7-15)16-11-22-23-17(16)14-3-1-10-24(12-14)18-20-8-2-9-21-18/h2,4-9,11,14H,1,3,10,12H2,(H,22,23)
• InChIKey: XSZCVZMDHRALRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 14.443139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0830998
• LogD (pH = 7.4): 3.08544
• Log P: 3.08547
• 摩尔折射率: 92.7782 cm^3
• 极化性: 35.07327 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.62
• LOG S: -4.65
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3