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

• ChemBase编号: 521898
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC(=O)N(CC)CC)CCn1cccn1
• InChI: InChI=1S/C16H25N7O2/c1-4-20(5-2)15(24)13-23-12-14(18-19-23)16(25)21(6-3)10-11-22-9-7-8-17-22/h7-9,12H,4-6,10-11,13H2,1-3H3
• InChIKey: ITMLXYXPIAPNDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12233765
• LogD (pH = 7.4): 0.12246873
• Log P: 0.1224704
• 摩尔折射率: 116.7566 cm^3
• 极化性: 35.198494 Å^3
• 极化表面积: 89.15 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: 0
• Log P: 0.25
• LOG S: -1.39
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6