N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 773958
• 分子式: C12H12N4O3S
• 平均质量: 292.31368
• 单一同位素质量: 292.06301126
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3nnn(c3cc2)C)C=C1
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H12N4O3S/c1-16-11-3-2-8(6-10(11)14-15-16)12(17)13-9-4-5-20(18,19)7-9/h2-6,9H,7H2,1H3,(H,13,17)
• InChIKey: ACQLVQHRDYDODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5680485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40447798
• LogD (pH = 7.4): -0.40447706
• Log P: -0.40447703
• 摩尔折射率: 83.7103 cm^3
• 极化性: 28.981308 Å^3
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.09
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 2