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

• ChemBase编号: 844870
• 分子式: C25H25ClN4O4
• 平均质量: 480.9434
• 单一同位素质量: 480.15643298
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)Cn2nc(cc2)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cn2ccc(n2)C)cc(c1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H25ClN4O4/c1-16-7-10-30(29-16)15-22(31)27-14-17-11-18(23(32)34-2)13-21(12-17)28-24(33)25(8-9-25)19-3-5-20(26)6-4-19/h3-7,10-13H,8-9,14-15H2,1-2H3,(H,27,31)(H,28,33)
• InChIKey: SRZQZCXETSRHJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.190352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4656267
• LogD (pH = 7.4): 3.4665005
• Log P: 3.4665124
• 摩尔折射率: 140.6573 cm^3
• 极化性: 48.972134 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: 3.33
• LOG S: -7.42
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8