N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 496589
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1[nH]cc(c1)CCCC(=O)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C18H25N3O2/c1-14-7-8-17(15(2)11-14)23-10-9-21(3)18(22)6-4-5-16-12-19-20-13-16/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,19,20)
• InChIKey: DDDBUWRINWQAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1154735
• LogD (pH = 7.4): 3.1156154
• Log P: 3.1156173
• 摩尔折射率: 92.5052 cm^3
• 极化性: 35.033318 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.9
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8