1-[(diethylcarbamoyl)methyl]-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 655430
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCC1CCS(=O)(=O)C1)CC
• InChI: InChI=1S/C14H23N5O4S/c1-3-18(4-2)13(20)9-19-8-12(16-17-19)14(21)15-7-11-5-6-24(22,23)10-11/h8,11H,3-7,9-10H2,1-2H3,(H,15,21)
• InChIKey: DEBFJTMZDOZGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.710703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7899628
• LogD (pH = 7.4): -1.7899812
• Log P: -1.7899624
• 摩尔折射率: 100.0671 cm^3
• 极化性: 34.186523 Å^3
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.48
• LOG S: -1.0
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 7