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

• ChemBase编号: 573638
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(nc(c(c1C)CC(=O)NCc1cc(no1)c1ncccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C22H21N5O2/c1-15-19(16(2)27(25-15)17-8-4-3-5-9-17)13-22(28)24-14-18-12-21(26-29-18)20-10-6-7-11-23-20/h3-12H,13-14H2,1-2H3,(H,24,28)
• InChIKey: GHOQWOLEWLBXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.468992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6538403
• LogD (pH = 7.4): 2.654739
• Log P: 2.6547508
• 摩尔折射率: 110.3548 cm^3
• 极化性: 43.304184 Å^3
• 极化表面积: 85.84 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: -3.13
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6