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

• ChemBase编号: 345654
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: c1(nn(c(c1)C)C)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C24H25N5O4S/c1-14-11-19(28-29(14)3)22(30)25-12-20-15(2)33-24(27-20)16-5-7-17(8-6-16)26-23(31)21-10-9-18(34-21)13-32-4/h5-11H,12-13H2,1-4H3,(H,25,30)(H,26,31)
• InChIKey: UAKYLRMXDLCEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.700454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.045975
• LogD (pH = 7.4): 3.0459635
• Log P: 3.0459843
• 摩尔折射率: 152.5399 cm^3
• 极化性: 48.663113 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: 2.43
• LOG S: -7.51
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7