N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 398299
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cn(nc1)c1c(OC)cccc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C27H27N5O4/c1-17-22(15-28-25(33)19-14-29-32(16-19)23-12-5-6-13-24(23)35-2)31-27(36-17)20-10-3-4-11-21(20)30-26(34)18-8-7-9-18/h3-6,10-14,16,18H,7-9,15H2,1-2H3,(H,28,33)(H,30,34)
• InChIKey: KPAKNFSEXUYPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.488948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4099443
• LogD (pH = 7.4): 3.4099493
• Log P: 3.4099526
• 摩尔折射率: 146.7723 cm^3
• 极化性: 51.90014 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 2
• Log P: 2.46
• LOG S: -7.17
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7