3-phenyl-5-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

• ChemBase编号: 619769
• 分子式: C17H14F3N5O2
• 平均质量: 377.3205696
• 单一同位素质量: 377.10995937
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5O2/c18-17(19,20)13-9-11(22-23-13)16(26)25-8-4-7-12(25)15-21-14(24-27-15)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H,22,23)
• InChIKey: XWGFITDHXSBIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-phenyl-5-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-phenyl-5-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 8.32686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2874103
• LogD (pH = 7.4): 3.240907
• Log P: 3.2880387
• 摩尔折射率: 101.3495 cm^3
• 极化性: 32.840736 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.54
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4