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

• ChemBase编号: 343913
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(c(cn1)C(NC(=O)CN(CC)CC)C)C)c1c(C)cccc1
• Canonical SMILES: CCN(CC(=O)NC(c1cnn(c1C)c1ccccc1C)C)CC
• InChI: InChI=1S/C19H28N4O/c1-6-22(7-2)13-19(24)21-15(4)17-12-20-23(16(17)5)18-11-9-8-10-14(18)3/h8-12,15H,6-7,13H2,1-5H3,(H,21,24)
• InChIKey: LNCMEFQLRKVQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(diethylamino)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: N~2~,N~2~-diethyl-N~1~-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.429961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22842236
• LogD (pH = 7.4): 1.9969811
• Log P: 2.7383516
• 摩尔折射率: 99.8728 cm^3
• 极化性: 38.411034 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4