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

• ChemBase编号: 491875
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: n1(nc(cc1C)C)CCN(Cc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1F)CCn1nc(cc1C)C
• InChI: InChI=1S/C18H22FN5O/c1-13-10-14(2)24(21-13)9-8-23(3)12-18-20-17(22-25-18)11-15-6-4-5-7-16(15)19/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: USLMMNNBTHYHKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9742378
• LogD (pH = 7.4): 2.8175008
• Log P: 2.8517983
• 摩尔折射率: 106.8401 cm^3
• 极化性: 35.215458 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: 2.25
• LOG S: -3.62
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7