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

• ChemBase编号: 748464
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1n(CC(=O)Nc2noc(c2)C)ccc1c1cc(c2ccncc2)ccc1
• Canonical SMILES: O=C(Nc1noc(c1)C)Cn1ccc(n1)c1cccc(c1)c1ccncc1
• InChI: InChI=1S/C20H17N5O2/c1-14-11-19(24-27-14)22-20(26)13-25-10-7-18(23-25)17-4-2-3-16(12-17)15-5-8-21-9-6-15/h2-12H,13H2,1H3,(H,22,24,26)
• InChIKey: XBOYGBATPDTYIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.988003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.821833
• LogD (pH = 7.4): 2.9328036
• Log P: 2.934584
• 摩尔折射率: 113.972 cm^3
• 极化性: 40.36106 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5