N-[(4-acetamidophenyl)methyl]-2-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetamide

• ChemBase编号: 458284
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(cn(nc1)C)C(NCC(=O)NCc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNC(c1cnn(c1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-12(15-9-20-22(3)11-15)18-10-17(24)19-8-14-4-6-16(7-5-14)21-13(2)23/h4-7,9,11-12,18H,8,10H2,1-3H3,(H,19,24)(H,21,23)
• InChIKey: HLUFRVKKSJQYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-{[1-(1-methylpyrazol-4-yl)ethyl]amino}acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.284276
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.986387
• LogD (pH = 7.4): -0.28379515
• Log P: 0.23292997
• 摩尔折射率: 104.9073 cm^3
• 极化性: 35.312836 Å^3
• 极化表面积: 88.05 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: 3
• Log P: -0.06
• LOG S: -2.86
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7