N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(dimethylamino)phenyl]acetamide

• ChemBase编号: 636527
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1[nH]c(c(c1C)CCNC(=O)Cc1ccc(N(C)C)cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)N(C)C)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N4O/c1-12-16(13(2)20-19-12)9-10-18-17(22)11-14-5-7-15(8-6-14)21(3)4/h5-8H,9-11H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: KPHDIEGRBXHZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(dimethylamino)phenyl]acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(dimethylamino)phenyl]acetamide
• 别名: 2-[4-(dimethylamino)phenyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.092602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6863111
• LogD (pH = 7.4): 1.7826539
• Log P: 1.7840213
• 摩尔折射率: 91.3093 cm^3
• 极化性: 33.646385 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6