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

• ChemBase编号: 775428
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C(=O)N(C(CN(C)C)c2ccccc2)C)[nH]nc(c1)CC
• Canonical SMILES: CCc1cc([nH]n1)C(=O)N(C(c1ccccc1)CN(C)C)C
• InChI: InChI=1S/C17H24N4O/c1-5-14-11-15(19-18-14)17(22)21(4)16(12-20(2)3)13-9-7-6-8-10-13/h6-11,16H,5,12H2,1-4H3,(H,18,19)
• InChIKey: GJEZWCCNGRJHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.788245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44260588
• LogD (pH = 7.4): 1.3284316
• Log P: 2.0107305
• 摩尔折射率: 90.015 cm^3
• 极化性: 33.904396 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.43
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6