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

• ChemBase编号: 617637
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CC(NC(=O)Cn2nc(cc2)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c1-13-6-9-23(21-13)12-17(24)20-16-10-18(25)22(11-16)8-7-14-2-4-15(19)5-3-14/h2-6,9,16H,7-8,10-12H2,1H3,(H,20,24)
• InChIKey: IXYBZXYGZXUXQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.645422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82579094
• LogD (pH = 7.4): 0.82666534
• Log P: 0.8266767
• 摩尔折射率: 102.0412 cm^3
• 极化性: 34.621216 Å^3

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.59