4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine

• ChemBase编号: 720151
• 分子式: C20H18FN7O
• 平均质量: 391.4016232
• 单一同位素质量: 391.15568645
• SMILES: c1(nc(no1)C)C1N(c2nc(c3cn(nc3)c3ccc(cc3)F)ccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)N1CCCC1c1onc(n1)C
• InChI: InChI=1S/C20H18FN7O/c1-13-24-19(29-26-13)18-3-2-10-27(18)20-22-9-8-17(25-20)14-11-23-28(12-14)16-6-4-15(21)5-7-16/h4-9,11-12,18H,2-3,10H2,1H3
• InChIKey: GVHMSTYKCHGZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine
• IUPAC传统名: 4-[1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine
• 别名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.787693
• LogD (pH = 7.4): 3.7888105
• Log P: 3.7888248
• 摩尔折射率: 106.9056 cm^3
• 极化性: 40.47609 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.76
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4