N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 702045
• 分子式: C15H16N8O3
• 平均质量: 356.33934
• 单一同位素质量: 356.13453641
• SMILES: n1c(n[nH]c1NC(=O)N1CCN(c2cc(=O)[nH]nc2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cn[nH]c(=O)c1)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C15H16N8O3/c24-12-8-10(9-16-19-12)22-3-5-23(6-4-22)15(25)18-14-17-13(20-21-14)11-2-1-7-26-11/h1-2,7-9H,3-6H2,(H,19,24)(H2,17,18,20,21,25)
• InChIKey: ICTIOWZYJYUAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-(6-oxo-1H-pyridazin-4-yl)piperazine-1-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 6.849932
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.44593817
• LogD (pH = 7.4): -0.15249324
• Log P: 0.46437472
• 摩尔折射率: 105.245 cm^3
• 极化性: 33.842583 Å^3
• 极化表面积: 131.75 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: 3
• Log P: -0.34
• LOG S: -2.82
• 极化表面积: 136.04 Å^2
• 可自由旋转的化学键: 3