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

• ChemBase编号: 649742
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C16H20N4O2/c1-9-14(10(2)22-19-9)13-7-4-8-20(13)16(21)15-11-5-3-6-12(11)17-18-15/h13H,3-8H2,1-2H3,(H,17,18)
• InChIKey: XNDDGDLMSSLCAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.618522
• LogD (pH = 7.4): 1.6185657
• Log P: 1.6185663
• 摩尔折射率: 84.1649 cm^3
• 极化性: 30.407133 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.9
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2