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

• ChemBase编号: 695331
• 分子式: C25H26FN5O2
• 平均质量: 447.5046432
• 单一同位素质量: 447.20705332
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1C(c2nonc2C)CCC1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCC1c1nonc1C)c1ccccc1C
• InChI: InChI=1S/C25H26FN5O2/c1-16-7-4-5-8-21(16)31-15-19(25(27-31)18-10-11-23(32-3)20(26)13-18)14-30-12-6-9-22(30)24-17(2)28-33-29-24/h4-5,7-8,10-11,13,15,22H,6,9,12,14H2,1-3H3
• InChIKey: VHMUNXQGAXKXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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): 2.9329038
• LogD (pH = 7.4): 4.446531
• Log P: 4.675903
• 摩尔折射率: 125.7862 cm^3
• 极化性: 48.750355 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: 4.99
• LOG S: -4.71
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5