4-(1-benzothiophen-3-yl)-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 400276
• 分子式: C13H10N2OS
• 平均质量: 242.2963
• 单一同位素质量: 242.05138395
• SMILES: c1(c2c(=O)[nH]nc(c2)C)csc2c1cccc2
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)c1csc2c1cccc2
• InChI: InChI=1S/C13H10N2OS/c1-8-6-10(13(16)15-14-8)11-7-17-12-5-3-2-4-9(11)12/h2-7H,1H3,(H,15,16)
• InChIKey: WLDJRKXLHDOVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophen-3-yl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-(1-benzothiophen-3-yl)-6-methyl-2H-pyridazin-3-one
• 别名: 4-(1-benzothien-3-yl)-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.595413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2472117
• LogD (pH = 7.4): 2.2469697
• Log P: 2.247215
• 摩尔折射率: 68.2296 cm^3
• 极化性: 26.738935 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.03
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 1