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

• ChemBase编号: 756536
• 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)CCCc1c[nH]nc1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccc(cc1)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H23FN4O2/c20-16-6-4-14(5-7-16)8-9-24-13-17(10-19(24)26)23-18(25)3-1-2-15-11-21-22-12-15/h4-7,11-12,17H,1-3,8-10,13H2,(H,21,22)(H,23,25)
• InChIKey: UZGIYJXXQXEPGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6203891
• LogD (pH = 7.4): 1.620531
• Log P: 1.6205329
• 摩尔折射率: 96.6587 cm^3
• 极化性: 36.52986 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8