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

• ChemBase编号: 752890
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C15H18FN3O/c1-2-4-13-10-14(19-18-13)15(20)17-8-7-11-5-3-6-12(16)9-11/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,17,20)(H,18,19)
• InChIKey: KYNVRLLECIHTOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.79825
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.70391
• LogD (pH = 7.4): 2.7023666
• Log P: 2.7040582
• 摩尔折射率: 77.0014 cm^3
• 极化性: 28.372105 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.93
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6