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

• ChemBase编号: 692390
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(onc1c1ccncc1)C(NCc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H17FN6O/c1-12(19-24-18(26-27-19)14-6-8-21-9-7-14)22-10-15-11-23-25-17(15)13-2-4-16(20)5-3-13/h2-9,11-12,22H,10H2,1H3,(H,23,25)
• InChIKey: WORQYKCFGWZPSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9567314
• LogD (pH = 7.4): 3.238717
• Log P: 3.3541348
• 摩尔折射率: 110.2778 cm^3
• 极化性: 38.86346 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.8
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 6