3-acetamido-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase编号: 412219
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(NC(=O)C)ccc1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C20H21N5O2/c1-13(18-12-22-25(14(18)2)19-9-4-5-10-21-19)23-20(27)16-7-6-8-17(11-16)24-15(3)26/h4-13H,1-3H3,(H,23,27)(H,24,26)
• InChIKey: IXYVAABYDMUEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC传统名: 3-acetamido-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}benzamide
• 别名: 3-(acetylamino)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.905423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0883586
• LogD (pH = 7.4): 2.0884838
• Log P: 2.0884857
• 摩尔折射率: 105.5955 cm^3
• 极化性: 38.59163 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -5.55
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5