1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 471649
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)N2C(c3nc(no3)CCOC)CCCC2)n[nH]c2c1CCC2
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H23N5O3/c1-24-10-8-14-18-16(25-21-14)13-7-2-3-9-22(13)17(23)15-11-5-4-6-12(11)19-20-15/h13H,2-10H2,1H3,(H,19,20)
• InChIKey: QVEHRJRBPUDJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 3-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.888558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7513003
• LogD (pH = 7.4): 1.751304
• Log P: 1.7513041
• 摩尔折射率: 93.3781 cm^3
• 极化性: 34.042892 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.67
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5