N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 535444
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cn(nc1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CCc1cnn(c1)C
• InChI: InChI=1S/C18H21FN4O2/c1-22-10-14(9-20-22)5-6-17(24)21-16-8-18(25)23(12-16)11-13-3-2-4-15(19)7-13/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3,(H,21,24)
• InChIKey: YFDNBEKDGRTWSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.666668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0108757
• LogD (pH = 7.4): 1.0109777
• Log P: 1.010979
• 摩尔折射率: 102.5187 cm^3
• 极化性: 34.61789 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.39
• LOG S: -3.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6