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

• ChemBase编号: 828960
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(c(cn1)C(NC(=O)CN1C(=O)CCCC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CN1CCCCC1=O
• InChI: InChI=1S/C20H26N4O2/c1-14-8-4-5-9-18(14)24-16(3)17(12-21-24)15(2)22-19(25)13-23-11-7-6-10-20(23)26/h4-5,8-9,12,15H,6-7,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: SNDOWVGUNKENHU-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-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.164156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9231079
• LogD (pH = 7.4): 1.9232002
• Log P: 1.9232016
• 摩尔折射率: 102.1431 cm^3
• 极化性: 39.188507 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: 2.6
• LOG S: -3.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5