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

• ChemBase编号: 541358
• 分子式: C16H17F2N5
• 平均质量: 317.3364864
• 单一同位素质量: 317.14520201
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C16H17F2N5/c1-22(10-15-19-5-6-23(15)2)9-11-8-20-21-16(11)13-4-3-12(17)7-14(13)18/h3-8H,9-10H2,1-2H3,(H,20,21)
• InChIKey: VUJKWAGJXHURTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2270176
• LogD (pH = 7.4): 2.3433394
• Log P: 2.4401517
• 摩尔折射率: 85.2762 cm^3
• 极化性: 32.62259 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.57
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5