N-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 458482
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C17H19FN4O3/c1-11(23)19-12-6-7-22(9-12)17(24)15-8-13(20-21-15)10-25-16-5-3-2-4-14(16)18/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: JXBKEBQXBHXXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.082358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56082976
• LogD (pH = 7.4): 0.55996263
• Log P: 0.56084216
• 摩尔折射率: 89.3751 cm^3
• 极化性: 33.39046 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -1.26
• LOG S: -1.96
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5