1-methyl-N-({5-methyl-2-[3-(oxane-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 776913
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(oc1C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C25H31N5O4/c1-4-6-20-14-22(30(3)29-20)24(32)26-15-21-16(2)34-25(28-21)18-7-5-8-19(13-18)27-23(31)17-9-11-33-12-10-17/h5,7-8,13-14,17H,4,6,9-12,15H2,1-3H3,(H,26,32)(H,27,31)
• InChIKey: HDZAVZQEEZXSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({5-methyl-2-[3-(oxane-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-({5-methyl-2-[3-(oxane-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-{3-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.576913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3026857
• LogD (pH = 7.4): 2.3027806
• Log P: 2.302782
• 摩尔折射率: 151.2982 cm^3
• 极化性: 48.871235 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: 1.65
• LOG S: -7.13
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 6