methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}-5-propanamidobenzoate

• ChemBase编号: 325205
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)CC)c1
• Canonical SMILES: CCC(=O)Nc1cc(CNC(=O)c2cc(nn2C)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C18H22N4O4/c1-5-16(23)20-14-8-12(7-13(9-14)18(25)26-4)10-19-17(24)15-6-11(2)21-22(15)3/h6-9H,5,10H2,1-4H3,(H,19,24)(H,20,23)
• InChIKey: ZIOZPPCJTIRVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}-5-propanamidobenzoate
• IUPAC传统名: methyl 3-{[(2,5-dimethylpyrazol-3-yl)formamido]methyl}-5-propanamidobenzoate
• 别名: methyl 3-({[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-5-(propionylamino)benzoate

理论计算性质

JChem

• Acid pKa: 13.630551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1928656
• LogD (pH = 7.4): 1.192988
• Log P: 1.1929898
• 摩尔折射率: 109.5333 cm^3
• 极化性: 36.133636 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: 1.7
• LOG S: -5.55
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5