5-(3-fluorophenoxymethyl)-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 445252
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1CC(=O)N(C1)C(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H21FN4O3/c1-11(2)23-9-13(8-17(23)24)20-18(25)16-7-14(21-22-16)10-26-15-5-3-4-12(19)6-15/h3-7,11,13H,8-10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: BFZBPFWTFQJMRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3840263
• LogD (pH = 7.4): 1.3759198
• Log P: 1.384132
• 摩尔折射率: 93.7864 cm^3
• 极化性: 35.216362 Å^3
• 极化表面积: 87.32 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: 0.2
• LOG S: -3.31
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6