3-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 778730
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O2/c1-3-15-11(2)17(22-21-15)18(25)20-14-8-16(24)23(10-14)9-12-5-4-6-13(19)7-12/h4-7,14H,3,8-10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: KNOMUKLNCFUNDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.798652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7277803
• LogD (pH = 7.4): 1.727879
• Log P: 1.7278974
• 摩尔折射率: 92.7874 cm^3
• 极化性: 34.345005 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.45
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5