N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 415154
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(nc(c1)C)C)C(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)c1cc(nn1C)C)COc1c(C)cccc1C
• InChI: InChI=1S/C17H23N3O2/c1-11-7-6-8-12(2)16(11)22-10-14(4)18-17(21)15-9-13(3)19-20(15)5/h6-9,14H,10H2,1-5H3,(H,18,21)
• InChIKey: PHCOXGWBJGNHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.535121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.614137
• LogD (pH = 7.4): 2.6142592
• Log P: 2.614261
• 摩尔折射率: 98.4589 cm^3
• 极化性: 32.82688 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.25
• LOG S: -3.32
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5