2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amino)ethan-1-ol

• ChemBase编号: 654123
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cn(nc1)C)CCO
• Canonical SMILES: OCCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20FN5O/c1-22-10-13(8-20-22)11-23(6-7-24)12-15-9-19-21-17(15)14-2-4-16(18)5-3-14/h2-5,8-10,24H,6-7,11-12H2,1H3,(H,19,21)
• InChIKey: WCRGILNWCBHFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amino)ethanol
• 别名: 2-{{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amino}ethanol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.77
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.28252748
• LogD (pH = 7.4): 1.4098144
• Log P: 1.8568354
• 摩尔折射率: 103.077 cm^3
• 极化性: 35.400227 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.467368
• 质子受体: 4