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

• ChemBase编号: 348237
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(c(cn1)C(NC(=O)CN1C(=O)CCC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CN1CCCC1=O
• InChI: InChI=1S/C19H24N4O2/c1-13-7-4-5-8-17(13)23-15(3)16(11-20-23)14(2)21-18(24)12-22-10-6-9-19(22)25/h4-5,7-8,11,14H,6,9-10,12H2,1-3H3,(H,21,24)
• InChIKey: LTWABULJCAFTGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1218815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4785392
• LogD (pH = 7.4): 1.4786316
• Log P: 1.4786329
• 摩尔折射率: 97.5421 cm^3
• 极化性: 37.347263 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: 2.05
• LOG S: -3.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5