N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 457624
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)Cc1onc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-9-17(26-22-12)10-19(24)21-13(2)18-11-20-23(14(18)3)15-5-7-16(25-4)8-6-15/h5-9,11,13H,10H2,1-4H3,(H,21,24)
• InChIKey: LJZSGCPLZSWYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.524287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.712302
• LogD (pH = 7.4): 1.7123997
• Log P: 1.7124009
• 摩尔折射率: 99.0015 cm^3
• 极化性: 37.59769 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.89
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6