3-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 776861
• 分子式: C21H16FN5O2
• 平均质量: 389.3824432
• 单一同位素质量: 389.128803
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H16FN5O2/c22-13-7-5-12(6-8-13)18-14-11-27(10-9-15(14)25-26-18)21(29)19-20(28)24-17-4-2-1-3-16(17)23-19/h1-8H,9-11H2,(H,24,28)(H,25,26)
• InChIKey: YKCNMSRRAHPOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[3-(4-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-quinoxalin-2-one
• 别名: 3-{[3-(4-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.998105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7644808
• LogD (pH = 7.4): 2.7644765
• Log P: 2.764582
• 摩尔折射率: 108.9432 cm^3
• 极化性: 40.039078 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.54
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2