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

• ChemBase编号: 501358
• 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)Cc1sccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2cccs2)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H22N4O4S/c1-13-7-18(25(2)24-13)20(27)23-16-9-14(8-15(10-16)21(28)29-3)12-22-19(26)11-17-5-4-6-30-17/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: OWSXPAGAEMTHGI-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-2-yl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-5-{[2-(thiophen-2-yl)acetamido]methyl}benzoate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-5-{[(2-thienylacetyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.607101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.239601
• LogD (pH = 7.4): 2.2396717
• Log P: 2.2396753
• 摩尔折射率: 126.5182 cm^3
• 极化性: 42.73682 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: -5.96
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7