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

• ChemBase编号: 565354
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCc1nc[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCCc1c[nH]cn1
• InChI: InChI=1S/C22H22FN5O/c1-29-21-7-5-20(6-8-21)28-14-17(12-24-10-9-19-13-25-15-26-19)22(27-28)16-3-2-4-18(23)11-16/h2-8,11,13-15,24H,9-10,12H2,1H3,(H,25,26)
• InChIKey: OZTPJIWCGFSQBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1971914
• LogD (pH = 7.4): 1.4995292
• Log P: 3.5600073
• 摩尔折射率: 110.8561 cm^3
• 极化性: 43.906605 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: 3.46
• LOG S: -4.85
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7