{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 653053
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(nc(c(c1)CN(Cc1[nH]ncc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1ccn[nH]1)C)c1ccccc1C
• InChI: InChI=1S/C23H24FN5O/c1-16-6-4-5-7-21(16)29-14-18(13-28(2)15-19-10-11-25-26-19)23(27-29)17-8-9-22(30-3)20(24)12-17/h4-12,14H,13,15H2,1-3H3,(H,25,26)
• InChIKey: GULYUEYOWHLWHK-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)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.638712
• LogD (pH = 7.4): 4.206261
• Log P: 4.480647
• 摩尔折射率: 117.6249 cm^3
• 极化性: 45.74145 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.52
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6