N-[2-(3-ethylphenoxy)ethyl]-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 638593
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-14-7-6-8-15(12-14)22-10-9-19(3)17(21)16-11-13(2)18-20(16)4/h6-8,11-12H,5,9-10H2,1-4H3
• InChIKey: XOOVCQMTMVEEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylphenoxy)ethyl]-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3-ethylphenoxy)ethyl]-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-[2-(3-ethylphenoxy)ethyl]-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3523886
• LogD (pH = 7.4): 2.3525078
• Log P: 2.3525093
• 摩尔折射率: 98.4966 cm^3
• 极化性: 32.900826 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.55
• LOG S: -2.72
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6