2-{3-cyclopropyl-5-[2-(6-oxo-1,6-dihydropyridazin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 508213
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1(nc(nc1CCc1n[nH]c(=O)cc1)C1CC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1CCc1ccc(=O)[nH]n1)C1CC1
• InChI: InChI=1S/C18H17N5O3/c24-16-10-8-12(20-21-16)7-9-15-19-17(11-5-6-11)22-23(15)14-4-2-1-3-13(14)18(25)26/h1-4,8,10-11H,5-7,9H2,(H,21,24)(H,25,26)
• InChIKey: GDCMXCDOESSRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-(6-oxo-1,6-dihydropyridazin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-(6-oxo-1H-pyridazin-3-yl)ethyl]-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{3-cyclopropyl-5-[2-(6-oxo-1,6-dihydropyridazin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3916986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0073119146
• LogD (pH = 7.4): -1.3258091
• Log P: 1.9207578
• 摩尔折射率: 96.0013 cm^3
• 极化性: 35.545033 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.45
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6