N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 491718
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: c1(ncnn1C)C(NC(=O)C1=NNC(=O)CC1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C13H20N6O2/c1-8(2)6-10(12-14-7-15-19(12)3)16-13(21)9-4-5-11(20)18-17-9/h7-8,10H,4-6H2,1-3H3,(H,16,21)(H,18,20)
• InChIKey: TYFNZOBGQKHPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.533053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31584093
• LogD (pH = 7.4): 0.31585357
• Log P: 0.31588238
• 摩尔折射率: 88.0658 cm^3
• 极化性: 28.932232 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.62
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 5