{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 479124
• 分子式: C20H18F3N5
• 平均质量: 385.3856296
• 单一同位素质量: 385.15143026
• SMILES: n1(c(c(cn1)C(NCc1nc2c([nH]1)cc(cc2)F)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C20H18F3N5/c1-11(24-10-20-26-17-5-3-14(22)8-18(17)27-20)15-9-25-28(12(15)2)19-6-4-13(21)7-16(19)23/h3-9,11,24H,10H2,1-2H3,(H,26,27)
• InChIKey: WWDDHAXTHYBXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 11.0850115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.026115
• LogD (pH = 7.4): 3.5223072
• Log P: 3.745553
• 摩尔折射率: 100.7355 cm^3
• 极化性: 39.10696 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -5.62
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5