1-[(diethylcarbamoyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 535626
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NC(Cc1cccs1)C)CC
• InChI: InChI=1S/C16H23N5O2S/c1-4-20(5-2)15(22)11-21-10-14(18-19-21)16(23)17-12(3)9-13-7-6-8-24-13/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,17,23)
• InChIKey: YFWHVPQRJSLWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-[1-methyl-2-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.82485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6549959
• LogD (pH = 7.4): 1.6549817
• Log P: 1.6549962
• 摩尔折射率: 104.9056 cm^3
• 极化性: 35.197815 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.74
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6