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

• ChemBase编号: 366529
• 分子式: C22H21F2N5
• 平均质量: 393.4324464
• 单一同位素质量: 393.17650214
• SMILES: n1(nc(c(c1)CN(Cc1ncc[nH]1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)Cc1[nH]ccn1
• InChI: InChI=1S/C22H21F2N5/c1-15-5-3-4-6-18(15)22-16(12-28(2)14-21-25-9-10-26-21)13-29(27-22)20-8-7-17(23)11-19(20)24/h3-11,13H,12,14H2,1-2H3,(H,25,26)
• InChIKey: XMTUHUBEEBQQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3720505
• LogD (pH = 7.4): 4.4225593
• Log P: 4.5115314
• 摩尔折射率: 110.095 cm^3
• 极化性: 42.87453 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.87
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6