methyl 3-[(2,2-dimethylpropanamido)methyl]-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase编号: 604966
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C(C)(C)C)NC(=O)Cn1cccn1
• InChI: InChI=1S/C19H24N4O4/c1-19(2,3)18(26)20-11-13-8-14(17(25)27-4)10-15(9-13)22-16(24)12-23-7-5-6-21-23/h5-10H,11-12H2,1-4H3,(H,20,26)(H,22,24)
• InChIKey: ANUTYSIBSIROLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-[2-(pyrazol-1-yl)acetamido]benzoate
• 别名: methyl 3-{[(2,2-dimethylpropanoyl)amino]methyl}-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.839628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0609071
• LogD (pH = 7.4): 2.0610166
• Log P: 2.0610194
• 摩尔折射率: 112.9682 cm^3
• 极化性: 38.322815 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -4.66
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7