methyl 3-{[(4-tert-butylphenyl)formamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase编号: 403219
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)C(C)(C)C)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C25H28N4O4/c1-25(2,3)20-8-6-18(7-9-20)23(31)26-15-17-12-19(24(32)33-4)14-21(13-17)28-22(30)16-29-11-5-10-27-29/h5-14H,15-16H2,1-4H3,(H,26,31)(H,28,30)
• InChIKey: QFFSTNJCLTVBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(4-tert-butylphenyl)formamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[(4-tert-butylphenyl)formamido]methyl}-5-[2-(pyrazol-1-yl)acetamido]benzoate
• 别名: methyl 3-{[(4-tert-butylbenzoyl)amino]methyl}-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.841386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6606014
• LogD (pH = 7.4): 3.6607108
• Log P: 3.6607137
• 摩尔折射率: 138.6022 cm^3
• 极化性: 47.59058 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.15
• LOG S: -7.19
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8