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

• ChemBase编号: 753264
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-9(2)14-17-15(23-20-14)12-7-4-8-21(12)16(22)13-10-5-3-6-11(10)18-19-13/h9,12H,3-8H2,1-2H3,(H,18,19)
• InChIKey: HEENDOMYSXQOET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.888551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5554821
• LogD (pH = 7.4): 2.5554857
• Log P: 2.555486
• 摩尔折射率: 86.8257 cm^3
• 极化性: 31.478134 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.71
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3