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

• ChemBase编号: 719575
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n1(ncc(c1)CN(Cc1cc(no1)c1cnccc1)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1F)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H18FN5O/c1-25(14-17-9-19(24-27-17)16-5-4-8-22-11-16)12-15-10-23-26(13-15)20-7-3-2-6-18(20)21/h2-11,13H,12,14H2,1H3
• InChIKey: QCDLNSMMWNBKIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3276373
• LogD (pH = 7.4): 2.78438
• Log P: 2.967586
• 摩尔折射率: 101.7182 cm^3
• 极化性: 39.74094 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: 2.32
• LOG S: -2.82
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6