methyl 3-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase编号: 633801
• 分子式: C24H23N5O4S
• 平均质量: 477.53552
• 单一同位素质量: 477.14707524
• SMILES: c12n(nc(c1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc3cscc3)c1)c(cc(n2)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc3n(n2)c(C)cc(n3)C)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C24H23N5O4S/c1-14-6-15(2)29-21(26-14)11-20(28-29)23(31)25-12-17-7-18(24(32)33-3)10-19(8-17)27-22(30)9-16-4-5-34-13-16/h4-8,10-11,13H,9,12H2,1-3H3,(H,25,31)(H,27,30)
• InChIKey: GCZKJWXSSWHSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• 别名: methyl 3-({[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}methyl)-5-[(3-thienylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.334922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0245087
• LogD (pH = 7.4): 3.0245125
• Log P: 3.024513
• 摩尔折射率: 140.4465 cm^3
• 极化性: 47.801113 Å^3
• 极化表面积: 114.69 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: 7
• 质子供体: 2
• Log P: 4.31
• LOG S: -7.73
• 极化表面积: 114.69 Å^2
• 可自由旋转的化学键: 7