4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine

• ChemBase编号: 776037
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)n[nH]c2c1CCC2
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H25N5O/c1-2-8-22-9-6-12(7-10-22)11-15-18-17(23-21-15)16-13-4-3-5-14(13)19-20-16/h12H,2-11H2,1H3,(H,19,20)
• InChIKey: GEMZOZJRIXIPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• IUPAC传统名: 4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• 别名: 3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 11.702494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26765385
• LogD (pH = 7.4): 1.1782782
• Log P: 3.1890259
• 摩尔折射率: 102.2022 cm^3
• 极化性: 34.47937 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.98
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5