2-[3-methyl-5-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 459313
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: c1(n(nc(n1)C)c1c(C(=O)O)cccc1)c1nn(c(=O)cc1)C
• Canonical SMILES: Cc1nn(c(n1)c1ccc(=O)n(n1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H13N5O3/c1-9-16-14(11-7-8-13(21)19(2)18-11)20(17-9)12-6-4-3-5-10(12)15(22)23/h3-8H,1-2H3,(H,22,23)
• InChIKey: LUHDEAHUKRNZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[3-methyl-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-[3-methyl-5-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3417726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59029275
• LogD (pH = 7.4): -1.9082526
• Log P: 1.555365
• 摩尔折射率: 84.4937 cm^3
• 极化性: 30.836077 Å^3
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.13
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 3