4-[2-(dimethylamino)acetamido]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 333047
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N(CCc1c[nH]nc1)C)c1ccc(NC(=O)CN(C)C)cc1
• Canonical SMILES: CN(CC(=O)Nc1ccc(cc1)C(=O)N(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-21(2)12-16(23)20-15-6-4-14(5-7-15)17(24)22(3)9-8-13-10-18-19-11-13/h4-7,10-11H,8-9,12H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: ZJLHHVJNAZYGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)acetamido]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[2-(dimethylamino)acetamido]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 4-[(N,N-dimethylglycyl)amino]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.9568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91613156
• LogD (pH = 7.4): 0.5313268
• Log P: 0.7177654
• 摩尔折射率: 96.2768 cm^3
• 极化性: 35.182156 Å^3

Provided by Chembridge

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.56