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

• ChemBase编号: 496024
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCCn1cccn1
• InChI: InChI=1S/C16H18FN5O/c1-23-13-3-4-14(15(17)9-13)16-12(11-19-21-16)10-18-6-8-22-7-2-5-20-22/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,19,21)
• InChIKey: CQAJYUZTKIKWCM-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-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.2103195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93898183
• LogD (pH = 7.4): 0.5556968
• Log P: 2.0834658
• 摩尔折射率: 97.4296 cm^3
• 极化性: 33.626835 Å^3
• 极化表面积: 67.76 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: 2
• Log P: 2.0
• LOG S: -2.69
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6