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

• ChemBase编号: 844031
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1(nc(c(c1)CN(Cc1oncc1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(Cc1ccno1)C)c1ccccc1F
• InChI: InChI=1S/C22H21FN4O2/c1-26(15-19-11-12-24-29-19)13-17-14-27(21-6-4-3-5-20(21)23)25-22(17)16-7-9-18(28-2)10-8-16/h3-12,14H,13,15H2,1-2H3
• InChIKey: PKPSSORRTNEUIG-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)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1167252
• LogD (pH = 7.4): 3.718228
• Log P: 4.027587
• 摩尔折射率: 110.3383 cm^3
• 极化性: 43.1451 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.09
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6