6-chloro-2-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 545891
• 分子式: C8H8ClN5O
• 平均质量: 225.63502
• 单一同位素质量: 225.04173758
• SMILES: n1(nc(ccc1=O)Cl)Cc1nc(n[nH]1)C
• Canonical SMILES: Clc1ccc(=O)n(n1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C8H8ClN5O/c1-5-10-7(12-11-5)4-14-8(15)3-2-6(9)13-14/h2-3H,4H2,1H3,(H,10,11,12)
• InChIKey: BMBJGTSSIQUQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one
• 别名: 6-chloro-2-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 8.404036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67462176
• LogD (pH = 7.4): 0.63583684
• Log P: 0.67566246
• 摩尔折射率: 57.067 cm^3
• 极化性: 20.187946 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.78
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2