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

• ChemBase编号: 375811
• 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)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H22FN5O/c22-15-4-1-3-14(11-15)17-12-23-25-19(17)13-7-9-27(10-8-13)21(28)20-16-5-2-6-18(16)24-26-20/h1,3-4,11-13H,2,5-10H2,(H,23,25)(H,24,26)
• InChIKey: BJWYAIIYQFYESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 3-({4-[4-(3-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: 13.663912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.94033
• LogD (pH = 7.4): 2.9403985
• Log P: 2.9403996
• 摩尔折射率: 106.938 cm^3
• 极化性: 40.10407 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: 2.08
• LOG S: -3.74
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3