6-[1-tert-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 717235
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(nc(nn1C(C)(C)C)C1CCOCC1)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)c1nc(nn1C(C)(C)C)C1CCOCC1
• InChI: InChI=1S/C15H23N5O2/c1-15(2,3)20-14(11-4-5-12(21)18-17-11)16-13(19-20)10-6-8-22-9-7-10/h10H,4-9H2,1-3H3,(H,18,21)
• InChIKey: IVDKZAFXEAAZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-tert-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[2-tert-butyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[1-tert-butyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.694291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9270757
• LogD (pH = 7.4): 0.92706835
• Log P: 0.9270887
• 摩尔折射率: 94.3688 cm^3
• 极化性: 31.252008 Å^3
• 极化表面积: 81.4 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 3