{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 575943
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(no2)Cc2c(F)cccc2)C)ccc1
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1F)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H24FN5O/c1-16-11-17(2)29(26-16)20-9-6-7-18(12-20)14-28(3)15-23-25-22(27-30-23)13-19-8-4-5-10-21(19)24/h4-12H,13-15H2,1-3H3
• InChIKey: PVIROHVPAGXJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.22738
• LogD (pH = 7.4): 4.3588
• Log P: 4.434488
• 摩尔折射率: 116.822 cm^3
• 极化性: 43.68189 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.99
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7