5-(3-fluorophenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 555890
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C15H15FN4O3/c16-9-2-1-3-11(6-9)23-8-10-7-13(20-19-10)15(22)18-12-4-5-17-14(12)21/h1-3,6-7,12H,4-5,8H2,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: VQNJAKMEWFFZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100109
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.36210158
• LogD (pH = 7.4): 0.35384318
• Log P: 0.36220926
• 摩尔折射率: 79.9634 cm^3
• 极化性: 29.743843 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -2.0
• LOG S: -1.12
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5