N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 700367
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)C(N1C(=O)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)C(N1CCCC1=O)C)C
• InChI: InChI=1S/C18H21FN4O2/c1-12(23-9-3-4-16(23)24)18(25)22(2)11-14-10-20-21-17(14)13-5-7-15(19)8-6-13/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21)
• InChIKey: JPVJESRTEOZCTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.58779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0697072
• LogD (pH = 7.4): 1.0697806
• Log P: 1.0698093
• 摩尔折射率: 92.8788 cm^3
• 极化性: 35.998913 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5