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

• ChemBase编号: 528658
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H15N5O3S/c23-17(14-5-4-12(24-14)11-22-7-2-6-19-22)18-10-15-20-16(25-21-15)9-13-3-1-8-26-13/h1-8H,9-11H2,(H,18,23)
• InChIKey: PKMYRPDGXDCQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrazol-1-ylmethyl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(pyrazol-1-ylmethyl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}furan-2-carboxamide
• 别名: 5-(1H-pyrazol-1-ylmethyl)-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.798652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9280108
• LogD (pH = 7.4): 1.9281272
• Log P: 1.9281288
• 摩尔折射率: 106.6094 cm^3
• 极化性: 34.894474 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.6
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7