3-(5-methylthiophen-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 764433
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H17N5O3S/c1-9-4-5-13(25-9)10-7-11(20-19-10)15(22)17-8-14-18-16(24-21-14)12-3-2-6-23-12/h4-5,7,12H,2-3,6,8H2,1H3,(H,17,22)(H,19,20)
• InChIKey: RJKFNIUADYNUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.986705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.071065
• LogD (pH = 7.4): 2.0604186
• Log P: 2.0712073
• 摩尔折射率: 93.2282 cm^3
• 极化性: 35.30456 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.45
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5