N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 315029
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCc2nonc2C)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCc1nonc1C)Cc1cccc(c1)C
• InChI: InChI=1S/C23H22N6O3/c1-15-5-3-6-17(9-15)10-22(30)26-19-12-25-29(14-19)20-8-4-7-18(11-20)23(31)24-13-21-16(2)27-32-28-21/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,31)(H,26,30)
• InChIKey: AOHUCSXJQRKNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 2.84
• LOG S: -6.55
• 极化表面积: 114.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.664725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2450037
• LogD (pH = 7.4): 2.24499
• Log P: 2.2450128
• 摩尔折射率: 122.0734 cm^3
• 极化性: 44.80306 Å^3
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 7