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

• ChemBase编号: 330456
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(OC)cccc2)c1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H28N4O5/c1-5-8-18-14-21(29(2)28-18)24(31)26-15-16-11-17(25(32)34-4)13-19(12-16)27-23(30)20-9-6-7-10-22(20)33-3/h6-7,9-14H,5,8,15H2,1-4H3,(H,26,31)(H,27,30)
• InChIKey: JDBWZTOICSAYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxybenzamido)-5-{[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-methoxybenzamido)-5-{[(2-methyl-5-propylpyrazol-3-yl)formamido]methyl}benzoate
• 别名: methyl 3-[(2-methoxybenzoyl)amino]-5-({[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.142596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3339694
• LogD (pH = 7.4): 3.334053
• Log P: 3.3340616
• 摩尔折射率: 141.268 cm^3
• 极化性: 48.193527 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.77
• LOG S: -7.23
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 6