methyl 3-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylformamido}methyl)-5-(2-phenylacetamido)benzoate

• ChemBase编号: 402711
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2n[nH]c3c2CCC3)cc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O4/c1-32-24(31)17-10-16(14-25-23(30)22-19-8-5-9-20(19)27-28-22)11-18(13-17)26-21(29)12-15-6-3-2-4-7-15/h2-4,6-7,10-11,13H,5,8-9,12,14H2,1H3,(H,25,30)(H,26,29)(H,27,28)
• InChIKey: ZOAGCEYDGYLYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylformamido}methyl)-5-(2-phenylacetamido)benzoate
• IUPAC传统名: methyl 3-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylformamido}methyl)-5-(2-phenylacetamido)benzoate
• 别名: methyl 3-[(phenylacetyl)amino]-5-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.896048
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3093717
• LogD (pH = 7.4): 3.3093746
• Log P: 3.309376
• 摩尔折射率: 122.484 cm^3
• 极化性: 44.964546 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: 3.34
• LOG S: -7.28
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 7