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

• ChemBase编号: 478867
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: n1(nc(c(c1)CN(Cc1nocc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1nocc1)C)c1ccccc1C
• InChI: InChI=1S/C23H23FN4O2/c1-16-6-4-5-7-21(16)28-14-18(13-27(2)15-19-10-11-30-26-19)23(25-28)17-8-9-22(29-3)20(24)12-17/h4-12,14H,13,15H2,1-3H3
• InChIKey: UFEDPTLTDDJOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4903247
• LogD (pH = 7.4): 4.6256504
• Log P: 4.7024794
• 摩尔折射率: 114.9798 cm^3
• 极化性: 44.904846 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: 4.11
• LOG S: -4.16
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6