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

• ChemBase编号: 450666
• 分子式: C12H17N5O2S2
• 平均质量: 327.42568
• 单一同位素质量: 327.08236681
• SMILES: c1(nn(c(n1)CNC)C1CS(=O)(=O)CC1)c1nc(sc1)C
• Canonical SMILES: CNCc1nc(nn1C1CCS(=O)(=O)C1)c1csc(n1)C
• InChI: InChI=1S/C12H17N5O2S2/c1-8-14-10(6-20-8)12-15-11(5-13-2)17(16-12)9-3-4-21(18,19)7-9/h6,9,13H,3-5,7H2,1-2H3
• InChIKey: BSCROMLLRQBEJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3960922
• LogD (pH = 7.4): -0.70793736
• Log P: -0.2557819
• 摩尔折射率: 101.9497 cm^3
• 极化性: 32.18667 Å^3
• 极化表面积: 89.77 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.12
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4