1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 674775
• 分子式: C19H19FN4
• 平均质量: 322.3793632
• 单一同位素质量: 322.15937485
• SMILES: n12c(cc(nc1ccn2)CC)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: CCc1cc(N2CCC(=CC2)c2ccc(cc2)F)n2c(n1)ccn2
• InChI: InChI=1S/C19H19FN4/c1-2-17-13-19(24-18(22-17)7-10-21-24)23-11-8-15(9-12-23)14-3-5-16(20)6-4-14/h3-8,10,13H,2,9,11-12H2,1H3
• InChIKey: NPQZSHLZSORHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
• 别名: 5-ethyl-7-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-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): 3.9851198
• LogD (pH = 7.4): 3.9851654
• Log P: 3.9851658
• 摩尔折射率: 104.3719 cm^3
• 极化性: 34.678806 Å^3
• 极化表面积: 33.43 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: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.82
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3