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

• ChemBase编号: 455852
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O2/c1-2-8-23-16(6-7-20-23)18(25)21-15-10-17(24)22(12-15)11-13-4-3-5-14(19)9-13/h3-7,9,15H,2,8,10-12H2,1H3,(H,21,25)
• InChIKey: VXHBDVXKLMETGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3855621
• LogD (pH = 7.4): 1.3855762
• Log P: 1.3855765
• 摩尔折射率: 103.0164 cm^3
• 极化性: 34.41832 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6