1-{2-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 499392
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCn1nnc(c1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H21N5O3/c1-15(2)9-11(5-8-23-15)12-10-19(18-16-12)6-7-20-14(22)4-3-13(21)17-20/h3-4,10-11H,5-9H2,1-2H3,(H,17,21)
• InChIKey: HKLWUPYDLBLJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[4-(2,2-dimethyloxan-4-yl)-1,2,3-triazol-1-yl]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.211861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.107936874
• LogD (pH = 7.4): 0.10735528
• Log P: 0.107948214
• 摩尔折射率: 95.2967 cm^3
• 极化性: 31.623238 Å^3
• 极化表面积: 89.35 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: -0.2
• LOG S: -2.67
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4