N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 523567
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C15H14N6O2/c22-14-7-6-12(11-4-2-1-3-5-11)19-21(14)9-8-16-15(23)13-10-17-20-18-13/h1-7,10H,8-9H2,(H,16,23)(H,17,18,20)
• InChIKey: OAJVXEFDCCSVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.52
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.29

JChem

• 摩尔折射率: 85.5861 cm^3
• 极化性: 30.754528 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.1611247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21949308
• LogD (pH = 7.4): -0.8068933
• Log P: 0.30290514