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

• ChemBase编号: 626732
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c(noc1C1CCCC1)CN(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H22FN5O/c1-25(12-17-22-19(26-24-17)14-4-2-3-5-14)11-15-10-21-23-18(15)13-6-8-16(20)9-7-13/h6-10,14H,2-5,11-12H2,1H3,(H,21,23)
• InChIKey: LTWYRXSMTWSQTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7601426
• LogD (pH = 7.4): 4.174756
• Log P: 4.1836977
• 摩尔折射率: 99.05 cm^3
• 极化性: 37.88348 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.01
• LOG S: -3.36
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6