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

• ChemBase编号: 617390
• 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)c1ncccc1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN5O/c1-25(14-18-10-20(24-27-18)19-4-2-3-9-22-19)12-15-11-23-26(13-15)17-7-5-16(21)6-8-17/h2-11,13H,12,14H2,1H3
• InChIKey: FMNOQGQGCBKDOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.749349
• LogD (pH = 7.4): 3.177514
• Log P: 3.3534362
• 摩尔折射率: 101.3462 cm^3
• 极化性: 39.73949 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: 1.91
• LOG S: -2.47
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6