5-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)carbamoyl}amino)-2-methoxy-N-methylbenzamide

• ChemBase编号: 557900
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)NC)cc(NC(=O)N(Cc2cn(nc2)CC)C)ccc1OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C17H23N5O3/c1-5-22-11-12(9-19-22)10-21(3)17(24)20-13-6-7-15(25-4)14(8-13)16(23)18-2/h6-9,11H,5,10H2,1-4H3,(H,18,23)(H,20,24)
• InChIKey: NNRVURLIVFSGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)carbamoyl}amino)-2-methoxy-N-methylbenzamide
• IUPAC传统名: 5-({[(1-ethylpyrazol-4-yl)methyl](methyl)carbamoyl}amino)-2-methoxy-N-methylbenzamide
• 别名: 5-({[[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino]carbonyl}amino)-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.377237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7504738
• LogD (pH = 7.4): 0.75054765
• Log P: 0.750549
• 摩尔折射率: 108.094 cm^3
• 极化性: 35.421867 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.99
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6