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

• ChemBase编号: 688138
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H22FN5O/c22-15-8-6-13(7-9-15)17-11-23-25-19(17)14-3-2-10-27(12-14)21(28)20-16-4-1-5-18(16)24-26-20/h6-9,11,14H,1-5,10,12H2,(H,23,25)(H,24,26)
• InChIKey: WXPVTRCWJPHQCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9818861
• LogD (pH = 7.4): 2.9819553
• Log P: 2.9819565
• 摩尔折射率: 106.8392 cm^3
• 极化性: 40.101246 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3