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

• ChemBase编号: 846401
• 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)CNCc1cn(nc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCc1cnn(c1)C
• InChI: InChI=1S/C22H22FN5O/c1-27-14-16(12-25-27)11-24-13-18-15-28(20-6-8-21(29-2)9-7-20)26-22(18)17-4-3-5-19(23)10-17/h3-10,12,14-15,24H,11,13H2,1-2H3
• InChIKey: ZGFPYIRKSSKKMF-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}[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0535988
• LogD (pH = 7.4): 2.7534986
• Log P: 3.7878528
• 摩尔折射率: 122.6275 cm^3
• 极化性: 43.89266 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.11
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6