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

• ChemBase编号: 770560
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c(noc1C1CCCC1)CN(Cc1c(n2nccc2)ccc(c1)F)C
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H22FN5O/c1-24(13-18-22-19(26-23-18)14-5-2-3-6-14)12-15-11-16(20)7-8-17(15)25-10-4-9-21-25/h4,7-11,14H,2-3,5-6,12-13H2,1H3
• InChIKey: ZUJAXFLBNROLMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5118916
• LogD (pH = 7.4): 3.8210087
• Log P: 3.8267932
• 摩尔折射率: 98.9601 cm^3
• 极化性: 37.218464 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.59
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6