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

• ChemBase编号: 418779
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccccc2C)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C23H24N4O4/c1-16-6-3-4-7-18(16)13-21(28)24-14-17-10-19(23(30)31-2)12-20(11-17)26-22(29)15-27-9-5-8-25-27/h3-12H,13-15H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: QUKFBSKVMLAOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(2-methylphenyl)acetamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[2-(2-methylphenyl)acetamido]methyl}-5-[2-(pyrazol-1-yl)acetamido]benzoate
• 别名: methyl 3-({[(2-methylphenyl)acetyl]amino}methyl)-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.840364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.609132
• LogD (pH = 7.4): 2.6092415
• Log P: 2.6092443
• 摩尔折射率: 129.0289 cm^3
• 极化性: 44.130184 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: 2.2
• LOG S: -5.8
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8