N-{2-[5-methyl-4-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide

• ChemBase编号: 564674
• 分子式: C27H25N5O2S
• 平均质量: 483.5847
• 单一同位素质量: 483.17289607
• SMILES: c1(nc(c(o1)C)CN(Cc1cn(nc1)c1ccccc1)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NC(=O)c1cscc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C27H25N5O2S/c1-19-25(17-31(2)15-20-14-28-32(16-20)22-8-4-3-5-9-22)30-27(34-19)23-10-6-7-11-24(23)29-26(33)21-12-13-35-18-21/h3-14,16,18H,15,17H2,1-2H3,(H,29,33)
• InChIKey: XWBACGIPMNUEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-4-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• IUPAC传统名: N-{2-[5-methyl-4-({methyl[(1-phenylpyrazol-4-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• 别名: N-{2-[5-methyl-4-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.92311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7268791
• LogD (pH = 7.4): 4.783034
• Log P: 4.844956
• 摩尔折射率: 150.6528 cm^3
• 极化性: 53.343086 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.27
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8