{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)amine

• ChemBase编号: 550407
• 分子式: C14H14FN5
• 平均质量: 271.2928632
• 单一同位素质量: 271.12332369
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1ncc[nH]1
• InChI: InChI=1S/C14H14FN5/c15-12-3-1-10(2-4-12)14-11(8-19-20-14)7-16-9-13-17-5-6-18-13/h1-6,8,16H,7,9H2,(H,17,18)(H,19,20)
• InChIKey: CEOXCVNRMJODHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.617691
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.018435353
• LogD (pH = 7.4): 1.4329165
• Log P: 1.6907258
• 摩尔折射率: 74.8684 cm^3
• 极化性: 29.342052 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.58
• LOG S: -0.67
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5