N-benzyl-N-[2-(dimethylamino)ethyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 836423
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(Cc1ccccc1)CCN(C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(Cc1ccccc1)CCN(C)C
• InChI: InChI=1S/C18H26N4O/c1-5-16-14(2)17(20-19-16)18(23)22(12-11-21(3)4)13-15-9-7-6-8-10-15/h6-10H,5,11-13H2,1-4H3,(H,19,20)
• InChIKey: OUVZUKQACBOGKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27009386
• LogD (pH = 7.4): 1.4854624
• Log P: 2.5838685
• 摩尔折射率: 95.386 cm^3
• 极化性: 35.670403 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.91
• LOG S: -3.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7