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

• ChemBase编号: 830992
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(cn(nc1)C)C(NC(=O)Nc1cc(NC(=O)COC)c(cc1)OC)C
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C17H23N5O4/c1-11(12-8-18-22(2)9-12)19-17(24)20-13-5-6-15(26-4)14(7-13)21-16(23)10-25-3/h5-9,11H,10H2,1-4H3,(H,21,23)(H2,19,20,24)
• InChIKey: AHQJCPRGDKYUHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.515433
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.57583547
• LogD (pH = 7.4): 0.5758799
• Log P: 0.5759125
• 摩尔折射率: 110.2088 cm^3
• 极化性: 36.346584 Å^3
• 极化表面积: 106.51 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: 5
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.2
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 7