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

• ChemBase编号: 820111
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H22FN5O/c1-23(7-6-13-9-21-24(2)11-13)12-14-10-20-22-18(14)16-5-4-15(25-3)8-17(16)19/h4-5,8-11H,6-7,12H2,1-3H3,(H,20,22)
• InChIKey: UKYQXYDQAMNQIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5649636
• LogD (pH = 7.4): 0.9851109
• Log P: 2.6779273
• 摩尔折射率: 108.0029 cm^3
• 极化性: 37.22897 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.27
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6