N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(5-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 525517
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1nccc1C)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccc(cc1)F)CCn1nccc1C
• InChI: InChI=1S/C19H23FN4O2/c1-14-6-9-21-24(14)11-8-18(25)22-17-12-19(26)23(13-17)10-7-15-2-4-16(20)5-3-15/h2-6,9,17H,7-8,10-13H2,1H3,(H,22,25)
• InChIKey: XCKYKSKXXSLUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1314962
• LogD (pH = 7.4): 1.1318758
• Log P: 1.1318806
• 摩尔折射率: 107.2988 cm^3
• 极化性: 36.454872 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7