{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 816367
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN5/c1-21(11-15-18-7-8-22(15)2)10-13-9-19-20-16(13)12-3-5-14(17)6-4-12/h3-9H,10-11H2,1-2H3,(H,19,20)
• InChIKey: KCOXLQVTHOPGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• LogD (pH = 7.4): 1.763517
• Log P: 1.8316007
• 摩尔折射率: 85.3093 cm^3
• 极化性: 32.937954 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.594142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7737683

Provided by Chembridge

• Log P: 1.67
• LOG S: -1.8
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1