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

• ChemBase编号: 597961
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: n1c(oc(c1CNC(=O)c1cn(nc1)C(C)C)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C25H27N5O4S/c1-15(2)30-13-18(11-27-30)23(31)26-12-21-16(3)34-25(29-21)17-5-7-19(8-6-17)28-24(32)22-10-9-20(35-22)14-33-4/h5-11,13,15H,12,14H2,1-4H3,(H,26,31)(H,28,32)
• InChIKey: RLCGVZOUKAWCKO-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-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.68793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2339382
• LogD (pH = 7.4): 3.2339342
• Log P: 3.2339556
• 摩尔折射率: 156.9296 cm^3
• 极化性: 50.569378 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.77
• LOG S: -7.58
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7