methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-[(2-methylpropanamido)methyl]benzoate

• ChemBase编号: 539669
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C(C)C)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C19H24N4O4/c1-11(2)17(24)20-10-13-7-14(19(26)27-5)9-15(8-13)21-18(25)16-6-12(3)22-23(16)4/h6-9,11H,10H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: UTLIEABMSMZUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-[(2-methylpropanamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-5-[(2-methylpropanamido)methyl]benzoate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-5-[(isobutyrylamino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.608269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7359017
• LogD (pH = 7.4): 1.7359726
• Log P: 1.7359761
• 摩尔折射率: 114.1078 cm^3
• 极化性: 38.153645 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.93
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5