N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 450749
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(nccc1CCC(=O)NC(COc1c(cccc1C)C)C)C
• Canonical SMILES: CC(NC(=O)CCc1ccnn1C)COc1c(C)cccc1C
• InChI: InChI=1S/C18H25N3O2/c1-13-6-5-7-14(2)18(13)23-12-15(3)20-17(22)9-8-16-10-11-19-21(16)4/h5-7,10-11,15H,8-9,12H2,1-4H3,(H,20,22)
• InChIKey: OEPURXSCPQQSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.528805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7515981
• LogD (pH = 7.4): 2.751716
• Log P: 2.7517173
• 摩尔折射率: 102.6738 cm^3
• 极化性: 34.95443 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.39
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7