1-methyl-6-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 848796
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: n1c(C(=O)NCCSc2ncccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCSc1ccccn1
• InChI: InChI=1S/C13H14N4O2S/c1-17-12(18)6-5-10(16-17)13(19)15-8-9-20-11-4-2-3-7-14-11/h2-7H,8-9H2,1H3,(H,15,19)
• InChIKey: VCPUSLFQTWTQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[2-(pyridin-2-ylthio)ethyl]-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84657264
• LogD (pH = 7.4): 0.85009855
• Log P: 0.85014373
• 摩尔折射率: 79.0556 cm^3
• 极化性: 29.427568 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.57
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5