3-{3-methyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 856005
• 分子式: C15H17N7O3S
• 平均质量: 375.40558
• 单一同位素质量: 375.11135844
• SMILES: n1(c(nc(n1)C)COc1cc(n2nnnc2)ccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(n1)COc1cccc(c1)n1cnnn1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N7O3S/c1-11-17-15(22(18-11)13-5-6-26(23,24)9-13)8-25-14-4-2-3-12(7-14)21-10-16-19-20-21/h2-4,7,10,13H,5-6,8-9H2,1H3
• InChIKey: YPGXWFNJCXGPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-methyl-5-[3-(1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(3-{[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-tetrazole

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.3074334
• LogD (pH = 7.4): -0.30741468
• Log P: -0.30741444
• 摩尔折射率: 106.6486 cm^3
• 极化性: 36.37597 Å^3
• 极化表面积: 117.68 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: 8
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.41
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 5