3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 727781
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C(c2nonc2C)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC1c1nonc1C)c1ccccc1
• InChI: InChI=1S/C24H24FN5O2/c1-16-23(28-32-27-16)22-9-6-12-29(22)14-17-15-30(18-7-4-3-5-8-18)26-24(17)20-11-10-19(31-2)13-21(20)25/h3-5,7-8,10-11,13,15,22H,6,9,12,14H2,1-2H3
• InChIKey: VOVPUARMLPJVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.694308
• LogD (pH = 7.4): 4.028761
• Log P: 4.162482
• 摩尔折射率: 120.745 cm^3
• 极化性: 46.992115 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.27
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5