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

• ChemBase编号: 648865
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C18H21FN4O/c1-12(2)17-8-16(22-24-17)11-23(3)10-14-9-20-21-18(14)13-4-6-15(19)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,20,21)
• InChIKey: TUIOWAZYKITCHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3606746
• LogD (pH = 7.4): 3.5604646
• Log P: 3.652151
• 摩尔折射率: 92.9464 cm^3
• 极化性: 35.796764 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 3.0
• LOG S: -3.15
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6