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

• ChemBase编号: 439928
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)N(CCOc2ccc(cc2)CC)C)c(n[nH]c1)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1c[nH]nc1C)C
• InChI: InChI=1S/C16H21N3O2/c1-4-13-5-7-14(8-6-13)21-10-9-19(3)16(20)15-11-17-18-12(15)2/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)
• InChIKey: HKUPQRCFGSIACR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3086302
• LogD (pH = 7.4): 2.30881
• Log P: 2.3088322
• 摩尔折射率: 83.4031 cm^3
• 极化性: 31.139118 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: 2.9
• LOG S: -3.77
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6