N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-hydroxyphenyl)-N-methylacetamide

• ChemBase编号: 394681
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H21N3O2/c1-11-15(12(2)18-17-11)7-8-19(3)16(21)10-13-5-4-6-14(20)9-13/h4-6,9,20H,7-8,10H2,1-3H3,(H,17,18)
• InChIKey: ZCBYAFDHEGKYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-hydroxyphenyl)-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-hydroxyphenyl)-N-methylacetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-hydroxyphenyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5926455
• LogD (pH = 7.4): 1.5921081
• Log P: 1.596088
• 摩尔折射率: 83.7583 cm^3
• 极化性: 31.271448 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.95
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5