methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[(3-methoxyphenyl)formamido]methyl}benzoate

• ChemBase编号: 466475
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H24N4O5/c1-14-8-20(27(2)26-14)22(29)25-18-10-15(9-17(11-18)23(30)32-4)13-24-21(28)16-6-5-7-19(12-16)31-3/h5-12H,13H2,1-4H3,(H,24,28)(H,25,29)
• InChIKey: FPBLRCPAFGCYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[(3-methoxyphenyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-5-{[(3-methoxyphenyl)formamido]methyl}benzoate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-5-{[(3-methoxybenzoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.606061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1888826
• LogD (pH = 7.4): 2.1889536
• Log P: 2.1889572
• 摩尔折射率: 132.0401 cm^3
• 极化性: 44.523914 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.64
• LOG S: -6.21
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 6