1-[(diethylcarbamoyl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 485970
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCSc1nccn1C)CC
• InChI: InChI=1S/C15H23N7O2S/c1-4-21(5-2)13(23)11-22-10-12(18-19-22)14(24)16-7-9-25-15-17-6-8-20(15)3/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,16,24)
• InChIKey: XRIOPBOPVMVGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.703995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.094473526
• LogD (pH = 7.4): 0.26920852
• Log P: 0.2721141
• 摩尔折射率: 108.4948 cm^3
• 极化性: 36.368572 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.96
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7