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

• ChemBase编号: 325412
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: N1=C(CC(O1)CNCc1c(n[nH]c1)c1ccc(cc1)F)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)CNCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN4O/c1-11(2)16-7-15(23-22-16)10-19-8-13-9-20-21-17(13)12-3-5-14(18)6-4-12/h3-6,9,11,15,19H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: LSPILMRWQDTIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.503589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6972151
• LogD (pH = 7.4): 2.331997
• Log P: 3.5753825
• 摩尔折射率: 87.5157 cm^3
• 极化性: 34.675503 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6