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

• ChemBase编号: 573404
• 分子式: C23H25FN6O
• 平均质量: 420.4826032
• 单一同位素质量: 420.20738767
• SMILES: n1(nc(c(c1)CNC(Cn1ncnc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNC(Cn1cncn1)C)c1ccccc1C
• InChI: InChI=1S/C23H25FN6O/c1-16-6-4-5-7-21(16)30-13-19(11-26-17(2)12-29-15-25-14-27-29)23(28-30)18-8-9-22(31-3)20(24)10-18/h4-10,13-15,17,26H,11-12H2,1-3H3
• InChIKey: BXLBMGRPVZWOMK-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}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1017679
• LogD (pH = 7.4): 2.617466
• Log P: 4.1085773
• 摩尔折射率: 130.738 cm^3
• 极化性: 46.61347 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.84
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7