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

• ChemBase编号: 514451
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1(nc(cc1C)C)CC(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O2/c1-12-6-13(2)23(21-12)11-17(24)20-16-8-18(25)22(10-16)9-14-4-3-5-15(19)7-14/h3-7,16H,8-11H2,1-2H3,(H,20,24)
• InChIKey: DNWDXYRHWPCKDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.38661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73505914
• LogD (pH = 7.4): 0.73754466
• Log P: 0.73757684
• 摩尔折射率: 102.4359 cm^3
• 极化性: 34.543465 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5