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

• ChemBase编号: 431089
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)CC)c1
• Canonical SMILES: CCC(=O)Nc1cc(CNC(=O)c2ccccc2n2cccn2)cc(c1)C(=O)OC
• InChI: InChI=1S/C22H22N4O4/c1-3-20(27)25-17-12-15(11-16(13-17)22(29)30-2)14-23-21(28)18-7-4-5-8-19(18)26-10-6-9-24-26/h4-13H,3,14H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: MQQKMXCGLJFPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-propanamido-5-({[2-(1H-pyrazol-1-yl)phenyl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-propanamido-5-({[2-(pyrazol-1-yl)phenyl]formamido}methyl)benzoate
• 别名: methyl 3-(propionylamino)-5-({[2-(1H-pyrazol-1-yl)benzoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.696164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7995207
• LogD (pH = 7.4): 2.799576
• Log P: 2.799577
• 摩尔折射率: 114.5226 cm^3
• 极化性: 42.823658 Å^3
• 极化表面积: 102.32 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: 6
• 质子供体: 2
• Log P: 3.39
• LOG S: -6.28
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6