1-[(diethylcarbamoyl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 861734
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(Cc1cnccn1)C)CC
• InChI: InChI=1S/C15H21N7O2/c1-4-21(5-2)14(23)11-22-10-13(18-19-22)15(24)20(3)9-12-8-16-6-7-17-12/h6-8,10H,4-5,9,11H2,1-3H3
• InChIKey: PSMMZPDRZXWKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0933213
• LogD (pH = 7.4): -1.0933183
• Log P: -1.0933183
• 摩尔折射率: 98.7922 cm^3
• 极化性: 32.925964 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.65
• LOG S: -0.66
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7