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

• ChemBase编号: 384523
• 分子式: C17H14N4O3S
• 平均质量: 354.38306
• 单一同位素质量: 354.07866133
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H14N4O3S/c1-10-4-5-16(25-10)12-8-13(20-19-12)17(22)18-9-11-7-15(24-21-11)14-3-2-6-23-14/h2-8H,9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JYQFAHXFJNHAKA-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-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[5-(2-furyl)-3-isoxazolyl]methyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.988193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.525653
• LogD (pH = 7.4): 2.5150018
• Log P: 2.5257955
• 摩尔折射率: 93.2454 cm^3
• 极化性: 36.614307 Å^3
• 极化表面积: 96.95 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: 2
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 5