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

• ChemBase编号: 366750
• 分子式: C25H25ClN4O4
• 平均质量: 480.9434
• 单一同位素质量: 480.15643298
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCC2)c2ccc(cc2)Cl)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C25H25ClN4O4/c1-34-23(32)18-12-17(13-21(14-18)29-22(31)16-30-11-3-10-28-30)15-27-24(33)25(8-2-9-25)19-4-6-20(26)7-5-19/h3-7,10-14H,2,8-9,15-16H2,1H3,(H,27,33)(H,29,31)
• InChIKey: UDPIHBCSCFHVFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.827051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7795985
• LogD (pH = 7.4): 3.779708
• Log P: 3.779711
• 摩尔折射率: 140.6668 cm^3
• 极化性: 49.05002 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: 3.36
• LOG S: -7.0
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8