3-[3-cyclopentyl-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 497000
• 分子式: C13H19N7O2S
• 平均质量: 337.40066
• 单一同位素质量: 337.13209388
• SMILES: c1(n(nc(n1)C1CCCC1)C1CS(=O)(=O)CC1)Cn1nnnc1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1Cn1cnnn1)C1CCCC1
• InChI: InChI=1S/C13H19N7O2S/c21-23(22)6-5-11(8-23)20-12(7-19-9-14-17-18-19)15-13(16-20)10-3-1-2-4-10/h9-11H,1-8H2
• InChIKey: PWUIJTHAWNULJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.20730446
• LogD (pH = 7.4): -0.20723164
• Log P: -0.20723072
• 摩尔折射率: 107.3283 cm^3
• 极化性: 32.043427 Å^3
• 极化表面积: 108.45 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: 7
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.42
• 极化表面积: 108.45 Å^2
• 可自由旋转的化学键: 4