2-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 537440
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)CC(=O)NC)CCn1cccn1
• InChI: InChI=1S/C17H23N5O2/c1-3-21(10-11-22-9-5-8-19-22)17(24)20-15-7-4-6-14(12-15)13-16(23)18-2/h4-9,12H,3,10-11,13H2,1-2H3,(H,18,23)(H,20,24)
• InChIKey: NIDVKIMEIAVZRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96550083
• LogD (pH = 7.4): 0.96563125
• Log P: 0.9656334
• 摩尔折射率: 105.1586 cm^3
• 极化性: 35.011368 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.99
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7