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

• ChemBase编号: 495526
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C(=O)(Nc1cc(CC(=O)N)ccc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: NC(=O)Cc1cccc(c1)NC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C16H21N5O2/c1-20(7-6-13-10-18-21(2)11-13)16(23)19-14-5-3-4-12(8-14)9-15(17)22/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,17,22)(H,19,23)
• InChIKey: AIGOYWGVEUALOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.374674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5964609
• LogD (pH = 7.4): 0.59656113
• Log P: 0.59656286
• 摩尔折射率: 100.7919 cm^3
• 极化性: 33.09397 Å^3
• 极化表面积: 93.25 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: 3
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.25
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6