methyl 3-[2-(1H-pyrazol-1-yl)acetamido]-5-[(4,5,6,7-tetrahydro-2-benzothiophen-1-ylformamido)methyl]benzoate

• ChemBase编号: 571188
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: c1(scc2c1CCCC2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cn2nccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2scc3c2CCCC3)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C23H24N4O4S/c1-31-23(30)17-9-15(10-18(11-17)26-20(28)13-27-8-4-7-25-27)12-24-22(29)21-19-6-3-2-5-16(19)14-32-21/h4,7-11,14H,2-3,5-6,12-13H2,1H3,(H,24,29)(H,26,28)
• InChIKey: PROSKOZZJIDVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(1H-pyrazol-1-yl)acetamido]-5-[(4,5,6,7-tetrahydro-2-benzothiophen-1-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-[2-(pyrazol-1-yl)acetamido]-5-[(4,5,6,7-tetrahydro-2-benzothiophen-1-ylformamido)methyl]benzoate
• 别名: methyl 3-[(1H-pyrazol-1-ylacetyl)amino]-5-{[(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)amino]methyl}benzoate

理论计算性质

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: 3.73
• LOG S: -6.99

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.839308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4806807
• LogD (pH = 7.4): 3.4807901
• Log P: 3.480793
• 摩尔折射率: 134.3084 cm^3
• 极化性: 45.499138 Å^3
• 极化表面积: 102.32 Å^2