3-(3-fluorophenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 625464
• 分子式: C19H15FN6O2
• 平均质量: 378.3598032
• 单一同位素质量: 378.12405197
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H15FN6O2/c20-13-5-3-4-12(10-13)17-14(11-23-25-17)19(27)22-9-7-16-24-18(26-28-16)15-6-1-2-8-21-15/h1-6,8,10-11H,7,9H2,(H,22,27)(H,23,25)
• InChIKey: QLRKJIFPKXZLLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.8967667
• 摩尔折射率: 110.8384 cm^3
• 极化性: 38.381023 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.693742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.896716
• LogD (pH = 7.4): 2.8945823

Provided by Chembridge

• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2