{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 591458
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(Cc1nnc(o1)C)C
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C22H22FN5O2/c1-15-24-25-21(30-15)14-27(2)12-17-13-28(19-7-9-20(29-3)10-8-19)26-22(17)16-5-4-6-18(23)11-16/h4-11,13H,12,14H2,1-3H3
• InChIKey: WUSCYACFLVKNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9303871
• LogD (pH = 7.4): 2.8750637
• Log P: 2.9207115
• 摩尔折射率: 113.7121 cm^3
• 极化性: 44.027668 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.04
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6