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

• ChemBase编号: 325771
• 分子式: C15H16FN5O2
• 平均质量: 317.3182432
• 单一同位素质量: 317.128803
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C15H16FN5O2/c16-11-4-2-1-3-10(11)12-9-13(20-19-12)14(22)17-5-7-21-8-6-18-15(21)23/h1-4,9H,5-8H2,(H,17,22)(H,18,23)(H,19,20)
• InChIKey: WOYNVPFJCGEOAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.52
• LOG S: -1.96
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 82.4733 cm^3
• 极化性: 31.46436 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.07598
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4115497
• LogD (pH = 7.4): 0.40283027
• Log P: 0.41166937