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

• ChemBase编号: 416652
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCc1ccncc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCc1ccncc1)CC
• InChI: InChI=1S/C16H22N6O2/c1-3-21(4-2)15(23)12-22-11-14(19-20-22)16(24)18-10-7-13-5-8-17-9-6-13/h5-6,8-9,11H,3-4,7,10,12H2,1-2H3,(H,18,24)
• InChIKey: GUTYMBITTDUJIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008427974
• LogD (pH = 7.4): 0.10611232
• Log P: 0.107867345
• 摩尔折射率: 101.3296 cm^3
• 极化性: 33.783337 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.11
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6