3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 619475
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)15-9-13(20-23-15)14-7-4-8-21(14)17(22)16-11-5-3-6-12(11)18-19-16/h9-10,14H,3-8H2,1-2H3,(H,18,19)
• InChIKey: KXRUHJSLOGVPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-5-isopropyl-1,2-oxazole
• 别名: 3-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.898188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.608348
• LogD (pH = 7.4): 2.6083522
• Log P: 2.6083524
• 摩尔折射率: 88.1219 cm^3
• 极化性: 32.31593 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.05
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3