2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenoxy}propanamide

• ChemBase编号: 586058
• 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)CCc1ccc(OC(C(=O)N)C)cc1
• Canonical SMILES: CC(C(=O)N)Oc1ccc(cc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N3O2/c1-10-15(11(2)19-18-10)9-6-13-4-7-14(8-5-13)21-12(3)16(17)20/h4-5,7-8,12H,6,9H2,1-3H3,(H2,17,20)(H,18,19)
• InChIKey: UQDAPHMRAJOPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenoxy}propanamide
• IUPAC传统名: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenoxy}propanamide
• 别名: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenoxy}propanamide

理论计算性质

JChem

• Acid pKa: 15.561254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2231233
• LogD (pH = 7.4): 2.2268105
• Log P: 2.2268577
• 摩尔折射率: 82.6887 cm^3
• 极化性: 31.19182 Å^3
• 极化表面积: 81.0 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: 2
• Log P: 2.61
• LOG S: -3.52
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 6