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

• ChemBase编号: 330058
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ccccc2)c1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1cc(NC(=O)Cc2ccccc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C24H26N4O4/c1-4-19-14-21(28(2)27-19)23(30)25-15-17-10-18(24(31)32-3)13-20(11-17)26-22(29)12-16-8-6-5-7-9-16/h5-11,13-14H,4,12,15H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: NCNGCOTZCVTHCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4396305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0272324
• LogD (pH = 7.4): 3.027328
• Log P: 3.0273297
• 摩尔折射率: 134.2552 cm^3
• 极化性: 45.68007 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: 3.24
• LOG S: -7.29
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7