{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)-1-phenylethyl]amine

• ChemBase编号: 556806
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(c(c[nH]n1)CNC(Cn1cncc1)c1ccccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C22H22FN5O/c1-29-18-7-8-19(20(23)11-18)22-17(13-26-27-22)12-25-21(14-28-10-9-24-15-28)16-5-3-2-4-6-16/h2-11,13,15,21,25H,12,14H2,1H3,(H,26,27)
• InChIKey: QSKSUJLNMDJGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)-1-phenylethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(imidazol-1-yl)-1-phenylethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-1-yl)-1-phenylethanamine

理论计算性质

JChem

• Acid pKa: 14.210124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35633504
• LogD (pH = 7.4): 2.3347661
• Log P: 3.545052
• 摩尔折射率: 110.6605 cm^3
• 极化性: 43.22366 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.22
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7