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

• ChemBase编号: 649321
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(n(ccn1)C)C(O)CNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCC(c1nccn1C)O
• InChI: InChI=1S/C16H18FN5O/c1-22-7-6-19-16(22)14(23)10-18-8-12-9-20-21-15(12)11-2-4-13(17)5-3-11/h2-7,9,14,18,23H,8,10H2,1H3,(H,20,21)
• InChIKey: AXAKBHKCXWNEHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.190402
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6949009
• LogD (pH = 7.4): 0.019945608
• Log P: 1.4362562
• 摩尔折射率: 85.8027 cm^3
• 极化性: 33.56668 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.42
• LOG S: -0.85
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 6