2-{5-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 499327
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H18N6O2/c25-18(14-10-13(21-22-14)11-6-7-11)24-9-3-5-15(24)17-20-16(23-26-17)12-4-1-2-8-19-12/h1-2,4,8,10-11,15H,3,5-7,9H2,(H,21,22)
• InChIKey: XARXFELCCHYPHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.674992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0917566
• LogD (pH = 7.4): 2.089637
• Log P: 2.091873
• 摩尔折射率: 105.2096 cm^3
• 极化性: 35.467228 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.04
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4