N-(2-methoxyethyl)-N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 499196
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N(CCOC)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C23H26N4O3/c1-17-6-4-7-18(12-17)13-22(28)25-20-15-24-27(16-20)21-9-5-8-19(14-21)23(29)26(2)10-11-30-3/h4-9,12,14-16H,10-11,13H2,1-3H3,(H,25,28)
• InChIKey: AJOFYDULQJFRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-(2-methoxyethyl)-N-methyl-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8955438
• LogD (pH = 7.4): 2.8955302
• Log P: 2.8955529
• 摩尔折射率: 118.9611 cm^3
• 极化性: 44.532642 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.01
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7