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

• ChemBase编号: 555001
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: n1c(C(=O)NCc2c(n[nH]c2)c2sccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C14H13N5O2S/c1-19-12(20)5-4-10(18-19)14(21)15-7-9-8-16-17-13(9)11-3-2-6-22-11/h2-6,8H,7H2,1H3,(H,15,21)(H,16,17)
• InChIKey: SFWSNRJAGQALMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3938875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1419629
• LogD (pH = 7.4): 1.1419861
• Log P: 1.1419868
• 摩尔折射率: 83.802 cm^3
• 极化性: 31.844156 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.84
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4