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

• ChemBase编号: 464298
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: S1(=O)(=O)CC(N(Cc2nc(n[nH]2)C2CC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H18N4O2S/c1-15(9-4-5-18(16,17)7-9)6-10-12-11(14-13-10)8-2-3-8/h8-9H,2-7H2,1H3,(H,12,13,14)
• InChIKey: VVMNOPLEZKOHNJ-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](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 7.942318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23159264
• LogD (pH = 7.4): -0.29743916
• Log P: -0.19084729
• 摩尔折射率: 69.3638 cm^3
• 极化性: 27.051208 Å^3
• 极化表面积: 78.95 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: -1.41
• LOG S: 0.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4