methyl 3-(2-phenylacetamido)-5-[(4,5,6,7-tetrahydro-2H-indazol-3-ylformamido)methyl]benzoate

• ChemBase编号: 392418
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2[nH]nc3c2CCCC3)cc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O4/c1-33-25(32)18-11-17(12-19(14-18)27-22(30)13-16-7-3-2-4-8-16)15-26-24(31)23-20-9-5-6-10-21(20)28-29-23/h2-4,7-8,11-12,14H,5-6,9-10,13,15H2,1H3,(H,26,31)(H,27,30)(H,28,29)
• InChIKey: STJBSLUGNKERPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-phenylacetamido)-5-[(4,5,6,7-tetrahydro-2H-indazol-3-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-phenylacetamido)-5-[(4,5,6,7-tetrahydro-2H-indazol-3-ylformamido)methyl]benzoate
• 别名: methyl 3-[(phenylacetyl)amino]-5-{[(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 11.420469
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3978121
• LogD (pH = 7.4): 3.397876
• Log P: 3.3979177
• 摩尔折射率: 126.8792 cm^3
• 极化性: 46.79812 Å^3
• 极化表面积: 113.18 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: 5
• 质子供体: 3
• Log P: 4.24
• LOG S: -7.09
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 7