methyl 3-(2-chlorobenzamido)-5-{[(1-methyl-1H-pyrazol-5-yl)formamido]methyl}benzoate

• ChemBase编号: 326441
• 分子式: C21H19ClN4O4
• 平均质量: 426.85296
• 单一同位素质量: 426.10948279
• SMILES: c1(n(ncc1)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(Cl)cccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccnn2C)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H19ClN4O4/c1-26-18(7-8-24-26)20(28)23-12-13-9-14(21(29)30-2)11-15(10-13)25-19(27)16-5-3-4-6-17(16)22/h3-11H,12H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: WFVLWJWLJIRVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzamido)-5-{[(1-methyl-1H-pyrazol-5-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzamido)-5-{[(2-methylpyrazol-3-yl)formamido]methyl}benzoate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-5-({[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.061166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8192875
• LogD (pH = 7.4): 2.8192937
• Log P: 2.819303
• 摩尔折射率: 125.7902 cm^3
• 极化性: 42.154045 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: 2.39
• LOG S: -6.42
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6