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

• ChemBase编号: 372017
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1[nH]cc(c1)CCN(CC(=O)NC(c1ccc(cc1)C)C)C
• Canonical SMILES: CN(CC(=O)NC(c1ccc(cc1)C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C17H24N4O/c1-13-4-6-16(7-5-13)14(2)20-17(22)12-21(3)9-8-15-10-18-19-11-15/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: QGSPONUVKWKHMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26379812
• LogD (pH = 7.4): 1.8053671
• Log P: 2.056674
• 摩尔折射率: 89.9192 cm^3
• 极化性: 34.04048 Å^3
• 极化表面积: 61.02 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: 2.0
• LOG S: -3.1
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7