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

• ChemBase编号: 611913
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)CC(NC(=O)Cn2nc(cc2)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-13-5-8-23(21-13)12-17(24)20-16-10-18(25)22(11-16)7-6-14-3-2-4-15(19)9-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,20,24)
• InChIKey: XSQDAAWDUMLVGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2871337
• LogD (pH = 7.4): 1.288008
• Log P: 1.2880195
• 摩尔折射率: 106.6296 cm^3
• 极化性: 36.81073 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6