N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 439063
• 分子式: C16H13N7O2S
• 平均质量: 367.38512
• 单一同位素质量: 367.08514369
• SMILES: n1(c2ncc(C(=O)NCc3nc(on3)Cc3sccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H13N7O2S/c24-16(11-3-4-14(17-7-11)23-9-19-20-10-23)18-8-13-21-15(25-22-13)6-12-2-1-5-26-12/h1-5,7,9-10H,6,8H2,(H,18,24)
• InChIKey: IBWUDPQBJIQSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.996913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91035616
• LogD (pH = 7.4): 0.9107702
• Log P: 0.91077554
• 摩尔折射率: 107.1462 cm^3
• 极化性: 34.50061 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.41
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 6