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

• ChemBase编号: 509431
• 分子式: C14H13N5O3S
• 平均质量: 331.34972
• 单一同位素质量: 331.0739103
• SMILES: n1c(C(=O)NCc2nc(on2)Cc2sccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C14H13N5O3S/c1-19-13(20)5-4-10(17-19)14(21)15-8-11-16-12(22-18-11)7-9-3-2-6-23-9/h2-6H,7-8H2,1H3,(H,15,21)
• InChIKey: JHNMWEPJTIBDGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.801886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3092458
• LogD (pH = 7.4): 1.3092303
• Log P: 1.3092461
• 摩尔折射率: 84.6398 cm^3
• 极化性: 30.681944 Å^3
• 极化表面积: 100.69 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: 1
• Log P: -0.42
• LOG S: -2.57
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5