3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 821810
• 分子式: C10H15N3O2S
• 平均质量: 241.31
• 单一同位素质量: 241.08849774
• SMILES: S1(=O)(=O)CC(Cc2nc(n[nH]2)C2CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H15N3O2S/c14-16(15)4-3-7(6-16)5-9-11-10(13-12-9)8-1-2-8/h7-8H,1-6H2,(H,11,12,13)
• InChIKey: LAGPOTHHDAHHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-1λ^6-thiolane-1,1-dione
• 别名: 3-cyclopropyl-5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.706309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2257553
• LogD (pH = 7.4): 0.2057683
• Log P: 0.22610594
• 摩尔折射率: 61.3861 cm^3
• 极化性: 23.694765 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: -1.47
• LOG S: 0.29
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3