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

• ChemBase编号: 629694
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: S1(=O)(=O)CC(N(CCc2nc(n[nH]2)CC(C)C)C)CC1
• Canonical SMILES: CC(Cc1n[nH]c(n1)CCN(C1CCS(=O)(=O)C1)C)C
• InChI: InChI=1S/C13H24N4O2S/c1-10(2)8-13-14-12(15-16-13)4-6-17(3)11-5-7-20(18,19)9-11/h10-11H,4-9H2,1-3H3,(H,14,15,16)
• InChIKey: PKVHWVSZMPUCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[methyl({2-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]ethyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)[2-(3-isobutyl-1H-1,2,4-triazol-5-yl)ethyl]methylamine

理论计算性质

JChem

• 极化性: 31.355919 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.406098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37818414
• LogD (pH = 7.4): 0.61003834
• Log P: 0.66187584
• 摩尔折射率: 80.4405 cm^3

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -0.51