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

• ChemBase编号: 700800
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: n1(nc(cc1C)C)CC(NCc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN5O/c1-12-8-14(3)24(22-12)11-13(2)20-10-18-21-17(23-25-18)9-15-6-4-5-7-16(15)19/h4-8,13,20H,9-11H2,1-3H3
• InChIKey: GMLZBVGYNDYGNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.19
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.707771
• LogD (pH = 7.4): 2.7883675
• Log P: 2.8543372
• 摩尔折射率: 105.9642 cm^3
• 极化性: 35.215458 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4