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

• ChemBase编号: 373003
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1noc(n1)c1cccs1)C
• InChI: InChI=1S/C15H17N5O2S/c1-3-6-20-9-11(10(2)18-20)14(21)16-8-13-17-15(22-19-13)12-5-4-7-23-12/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,21)
• InChIKey: WTCKYSKISXVGEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.082124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0804055
• LogD (pH = 7.4): 2.0805383
• Log P: 2.080541
• 摩尔折射率: 109.5315 cm^3
• 极化性: 32.754578 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: 2.24
• LOG S: -3.53
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6