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

• ChemBase编号: 559628
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n1c(cc(o1)CNCc1c(n[nH]c1)c1ccc(cc1)F)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H16FN5O/c20-16-5-3-13(4-6-16)19-15(11-23-24-19)10-22-12-17-8-18(25-26-17)14-2-1-7-21-9-14/h1-9,11,22H,10,12H2,(H,23,24)
• InChIKey: RWAKTTMFMWIQDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6991359
• LogD (pH = 7.4): 2.3912568
• Log P: 2.8359792
• 摩尔折射率: 96.5134 cm^3
• 极化性: 38.5734 Å^3
• 极化表面积: 79.63 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: 2
• Log P: 1.51
• LOG S: -2.02
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6