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

• ChemBase编号: 861665
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: S1(=O)(=O)CC(N(CCc2nc(n[nH]2)C2CC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H20N4O2S/c1-16(10-5-7-19(17,18)8-10)6-4-11-13-12(15-14-11)9-2-3-9/h9-10H,2-8H2,1H3,(H,13,14,15)
• InChIKey: KRJAPDYHVACAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.169363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0392445
• LogD (pH = 7.4): -0.052099608
• Log P: -6.6943E-5
• 摩尔折射率: 74.0632 cm^3
• 极化性: 28.806982 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: -1.46
• LOG S: 0.55
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5