[(1-benzyl-1H-pyrazol-4-yl)methyl]({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 825343
• 分子式: C26H24FN5O
• 平均质量: 441.5000632
• 单一同位素质量: 441.19648863
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCc1cn(nc1)Cc1ccccc1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CNCc1cnn(c1)Cc1ccccc1)c1cccc(c1)F
• InChI: InChI=1S/C26H24FN5O/c1-19-10-11-25(33-19)26-22(18-32(30-26)24-9-5-8-23(27)12-24)15-28-13-21-14-29-31(17-21)16-20-6-3-2-4-7-20/h2-12,14,17-18,28H,13,15-16H2,1H3
• InChIKey: JWMYDYWSFAKUJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.217296
• LogD (pH = 7.4): 3.9235373
• Log P: 4.929805
• 摩尔折射率: 138.3175 cm^3
• 极化性: 49.619606 Å^3
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.63
• LOG S: -7.56
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 8