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

• ChemBase编号: 321992
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(n(ncc1)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccnn2C)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C21H26N4O4/c1-25-18(8-9-23-25)20(27)22-13-14-10-16(21(28)29-2)12-17(11-14)24-19(26)15-6-4-3-5-7-15/h8-12,15H,3-7,13H2,1-2H3,(H,22,27)(H,24,26)
• InChIKey: ZDJJZPLYBYZTAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.488748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4745708
• LogD (pH = 7.4): 2.4745855
• Log P: 2.474586
• 摩尔折射率: 121.5171 cm^3
• 极化性: 40.992126 Å^3

Provided by Chembridge

• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 2.99
• LOG S: -6.23