N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 449246
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1[nH]cc(c1)CCCC(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(NCCc1ccc(cc1)N(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H24N4O/c1-21(2)16-8-6-14(7-9-16)10-11-18-17(22)5-3-4-15-12-19-20-13-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: ZJXWSMAVQMWQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.306545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2409375
• LogD (pH = 7.4): 2.3407934
• Log P: 2.342227
• 摩尔折射率: 90.7701 cm^3
• 极化性: 33.80754 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8