N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 579295
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H16N4O4/c1-25-14-5-2-4-12(8-14)18-15(11-21-22-18)19(24)20-10-13-9-17(27-23-13)16-6-3-7-26-16/h2-9,11H,10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: MCSNMTVSVLYDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.725568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0250645
• LogD (pH = 7.4): 2.0230818
• Log P: 2.025114
• 摩尔折射率: 97.8849 cm^3
• 极化性: 38.692783 Å^3
• 极化表面积: 106.18 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: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.5
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 6