methyl 3-{[(1-methyl-1H-pyrazol-5-yl)formamido]methyl}-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase编号: 717187
• 分子式: C20H20N4O4S
• 平均质量: 412.4622
• 单一同位素质量: 412.12052614
• SMILES: c1(n(ncc1)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2cscc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccnn2C)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C20H20N4O4S/c1-24-17(3-5-22-24)19(26)21-11-14-7-15(20(27)28-2)10-16(8-14)23-18(25)9-13-4-6-29-12-13/h3-8,10,12H,9,11H2,1-2H3,(H,21,26)(H,23,25)
• InChIKey: OAEWKZDDURBKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 122.1426 cm^3
• 极化性: 40.793762 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
• Acid pKa: 13.438698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9758502
• LogD (pH = 7.4): 1.975865
• Log P: 1.9758656

Provided by Chembridge

• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.14
• LOG S: -6.24