3-(2-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 503064
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C18H24FN5O/c1-23-9-11-24(12-10-23)8-4-7-20-18(25)17-13-16(21-22-17)14-5-2-3-6-15(14)19/h2-3,5-6,13H,4,7-12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: JGYSEXINGFAPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.177017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5007831
• LogD (pH = 7.4): 0.24345025
• Log P: 1.0020803
• 摩尔折射率: 97.5132 cm^3
• 极化性: 37.63797 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 0.54
• LOG S: -2.18
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6