3-(2-fluorophenyl)-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 638629
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H20FN5O2/c18-13-5-2-1-4-12(13)14-10-15(22-21-14)17(25)20-6-3-8-23-9-7-19-16(24)11-23/h1-2,4-5,10H,3,6-9,11H2,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: XSHCTAPXGZGJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[3-(3-oxopiperazin-1-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.077798
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5853708
• LogD (pH = 7.4): 0.20967135
• Log P: 0.249321
• 摩尔折射率: 92.2976 cm^3
• 极化性: 35.507565 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.47
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6