N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 660723
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(C(=O)N(CCOc2ccc(cc2)CC)C)n[nH]cc1
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C15H19N3O2/c1-3-12-4-6-13(7-5-12)20-11-10-18(2)15(19)14-8-9-16-17-14/h4-9H,3,10-11H2,1-2H3,(H,16,17)
• InChIKey: HTZXZBQUVHRPRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.330647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.563304
• LogD (pH = 7.4): 2.5628068
• Log P: 2.5633123
• 摩尔折射率: 78.4396 cm^3
• 极化性: 29.383194 Å^3
• 极化表面积: 58.22 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: 2.63
• LOG S: -3.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6