ethyl 4-({[1-(1-methyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)benzoate

• ChemBase编号: 388373
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(cn(nc1)C)C(NC(=O)Nc1ccc(C(=O)OCC)cc1)CC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C17H22N4O3/c1-4-15(13-10-18-21(3)11-13)20-17(23)19-14-8-6-12(7-9-14)16(22)24-5-2/h6-11,15H,4-5H2,1-3H3,(H2,19,20,23)
• InChIKey: GZUSWWKALVGZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[1-(1-methyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)benzoate
• IUPAC传统名: ethyl 4-({[1-(1-methylpyrazol-4-yl)propyl]carbamoyl}amino)benzoate
• 别名: ethyl 4-[({[1-(1-methyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.74624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.552726
• LogD (pH = 7.4): 2.5527995
• Log P: 2.5528023
• 摩尔折射率: 103.7271 cm^3
• 极化性: 34.469627 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.87
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7