methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate

• ChemBase编号: 430381
• 分子式: C21H22N4O4S
• 平均质量: 426.48878
• 单一同位素质量: 426.1361762
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1cscc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccsc2)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H22N4O4S/c1-13-6-18(25(2)24-13)20(27)23-17-8-15(7-16(10-17)21(28)29-3)11-22-19(26)9-14-4-5-30-12-14/h4-8,10,12H,9,11H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: PKQGQRMRBIQVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-5-{[(3-thienylacetyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.607313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1071615
• LogD (pH = 7.4): 2.1072323
• Log P: 2.1072357
• 摩尔折射率: 126.7341 cm^3
• 极化性: 42.73475 Å^3
• 极化表面积: 102.32 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: 2
• Log P: 1.75
• LOG S: -5.94
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7