2-methoxy-N-[4-methyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 613482
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1C)N(CCc1cn(nc1)C)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-5-6-15(20-17(24)12-26-4)9-16(13)21-18(25)22(2)8-7-14-10-19-23(3)11-14/h5-6,9-11H,7-8,12H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: NHJMDOCSFNJWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[4-methyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[4-methyl-3-({methyl[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-{4-methyl-3-[({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.865179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3426654
• LogD (pH = 7.4): 1.3427647
• Log P: 1.3427674
• 摩尔折射率: 114.0197 cm^3
• 极化性: 37.39744 Å^3
• 极化表面积: 88.49 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: 0.84
• LOG S: -2.54
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7