5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 539718
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(n[nH]c2CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H18FN5O/c20-14-6-2-1-4-11(14)17-13-10-25(9-8-16(13)22-23-17)19(26)18-12-5-3-7-15(12)21-24-18/h1-2,4,6H,3,5,7-10H2,(H,21,24)(H,22,23)
• InChIKey: OAYFCCQJGILKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.23524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6686375
• LogD (pH = 7.4): 2.6686735
• Log P: 2.6686747
• 摩尔折射率: 97.736 cm^3
• 极化性: 36.43006 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -5.79
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2