N-{2-[4-(dimethylamino)phenyl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 760707
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C18H26N4O/c1-5-6-15-13-17(22(4)20-15)18(23)19-12-11-14-7-9-16(10-8-14)21(2)3/h7-10,13H,5-6,11-12H2,1-4H3,(H,19,23)
• InChIKey: SMXQDLUUPUOLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.440301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6918378
• LogD (pH = 7.4): 2.7916431
• Log P: 2.7930763
• 摩尔折射率: 106.4296 cm^3
• 极化性: 35.278816 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7