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

• ChemBase编号: 716138
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)CC1NC(=O)CC1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)C)CC1CCC(=O)N1
• InChI: InChI=1S/C18H22N4O2/c1-12-4-3-5-14(8-12)11-22-18(13(2)10-19-22)21-17(24)9-15-6-7-16(23)20-15/h3-5,8,10,15H,6-7,9,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: NFBKUVZFVRNNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.752213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.897862
• LogD (pH = 7.4): 1.8979217
• Log P: 1.8979226
• 摩尔折射率: 103.8411 cm^3
• 极化性: 34.755398 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.29
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5