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

• ChemBase编号: 426484
• 分子式: C22H23FN6O
• 平均质量: 406.4560232
• 单一同位素质量: 406.19173761
• SMILES: n1c(c(cn1c1ccccc1)CNC(Cn1ncnc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNC(Cn1cncn1)C)c1ccccc1
• InChI: InChI=1S/C22H23FN6O/c1-16(12-28-15-24-14-26-28)25-11-17-13-29(18-6-4-3-5-7-18)27-22(17)20-9-8-19(30-2)10-21(20)23/h3-10,13-16,25H,11-12H2,1-2H3
• InChIKey: XPPFNTRQPDYWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 0.58989525
• LogD (pH = 7.4): 2.107542
• Log P: 3.5951557
• 摩尔折射率: 125.6968 cm^3
• 极化性: 44.854446 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: 3.73
• LOG S: -3.45
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7