3-methyl-6-{5-[(1S)-1-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 857785
• 分子式: C10H10N8O
• 平均质量: 258.2394
• 单一同位素质量: 258.09775698
• SMILES: n1c([C@@H](n2nnnc2)C)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)[C@@H](n1cnnn1)C
• InChI: InChI=1S/C10H10N8O/c1-6-3-4-8(14-13-6)9-12-10(19-15-9)7(2)18-5-11-16-17-18/h3-5,7H,1-2H3/t7-/m0/s1
• InChIKey: QGLWLIMGKGPGQU-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[(1S)-1-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[(1S)-1-(1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[(1S)-1-(1H-tetrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.0978265
• LogD (pH = 7.4): 0.097843856
• Log P: 0.09784407
• 摩尔折射率: 89.9212 cm^3
• 极化性: 24.097134 Å^3
• 极化表面积: 108.3 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: 8
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.4
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 3