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

• ChemBase编号: 620124
• 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)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC(c1ccccc1)CCN(C)C
• InChI: InChI=1S/C18H26N4O/c1-5-15-13(2)17(21-20-15)18(23)19-16(11-12-22(3)4)14-9-7-6-8-10-14/h6-10,16H,5,11-12H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: VLWOHBLPFBZOLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.786984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7609385
• LogD (pH = 7.4): 0.7915951
• Log P: 2.4799192
• 摩尔折射率: 95.0249 cm^3
• 极化性: 35.670036 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: 2.02
• LOG S: -3.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7