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

• ChemBase编号: 758759
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: n1(nc(c(c1)CN(Cc1nonc1C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(Cc1nonc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H22FN5O2/c1-15-20(26-30-25-15)14-27(2)12-17-13-28(21-7-5-4-6-19(21)23)24-22(17)16-8-10-18(29-3)11-9-16/h4-11,13H,12,14H2,1-3H3
• InChIKey: ONDHFBFVXAEKQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4882352
• LogD (pH = 7.4): 3.4911835
• Log P: 3.5447278
• 摩尔折射率: 113.4587 cm^3
• 极化性: 44.037067 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: 4.14
• LOG S: -3.76
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6