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

• ChemBase编号: 823891
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(n(nc1)CC)C)CNC(=O)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NCc1cnn(c1C)CC
• InChI: InChI=1S/C18H25N5O3/c1-4-23-13(2)15(12-21-23)11-20-18(25)22-16-7-5-14(6-8-16)17(24)19-9-10-26-3/h5-8,12H,4,9-11H2,1-3H3,(H,19,24)(H2,20,22,25)
• InChIKey: DVQRAGPAPZZGEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.952405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.83690494
• LogD (pH = 7.4): 0.837126
• Log P: 0.83713
• 摩尔折射率: 112.9273 cm^3
• 极化性: 37.193462 Å^3
• 极化表面积: 97.28 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: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.6
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 8