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

• ChemBase编号: 481127
• 分子式: C22H22N4O5
• 平均质量: 422.43388
• 单一同位素质量: 422.15901982
• SMILES: c1(n(ncc1)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(OC)cccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccnn2C)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H22N4O5/c1-26-18(8-9-24-26)21(28)23-13-14-10-15(22(29)31-3)12-16(11-14)25-20(27)17-6-4-5-7-19(17)30-2/h4-12H,13H2,1-3H3,(H,23,28)(H,25,27)
• InChIKey: BYEKPVLYYGIVRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.142614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0575714
• LogD (pH = 7.4): 2.0575793
• Log P: 2.057587
• 摩尔折射率: 127.4486 cm^3
• 极化性: 42.76844 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: 2.49
• LOG S: -5.87
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 6