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

• ChemBase编号: 356382
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H23N5O/c23-17(16-14-6-3-7-15(14)19-20-16)22-11-2-1-5-13(22)8-12-21-10-4-9-18-21/h4,9-10,13H,1-3,5-8,11-12H2,(H,19,20)
• InChIKey: MIVUBPNRBFTJRQ-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-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.929681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9325856
• LogD (pH = 7.4): 1.9327238
• Log P: 1.9327257
• 摩尔折射率: 100.8279 cm^3
• 极化性: 33.19771 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4