4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 703597
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1(nnn(c1)CCC)NC(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N8O2/c1-3-4-23-11-13(18-19-23)17-15(25)22-7-5-21(6-8-22)12-9-14(24)20(2)16-10-12/h9-11H,3-8H2,1-2H3,(H,17,25)
• InChIKey: YTPWURXRRZEQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(1-methyl-6-oxopyridazin-4-yl)-N-(1-propyl-1,2,3-triazol-4-yl)piperazine-1-carboxamide
• 别名: 4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.866938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10480898
• LogD (pH = 7.4): 0.10467061
• Log P: 0.1048114
• 摩尔折射率: 106.8514 cm^3
• 极化性: 33.945007 Å^3
• 极化表面积: 98.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.87
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 4