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

• ChemBase编号: 333296
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1c(c(cn1c1ccccc1)CNCCn1nccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCn1cccn1)c1ccccc1
• InChI: InChI=1S/C22H22FN5O/c1-29-19-8-9-20(21(23)14-19)22-17(15-24-11-13-27-12-5-10-25-27)16-28(26-22)18-6-3-2-4-7-18/h2-10,12,14,16,24H,11,13,15H2,1H3
• InChIKey: YSYZJUYGPUWGGU-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}[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.858062
• LogD (pH = 7.4): 2.3733044
• Log P: 3.8651004
• 摩尔折射率: 122.1039 cm^3
• 极化性: 43.90302 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.11
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7