1-[(diethylcarbamoyl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 472836
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1nnc2n1CCC2)CC
• InChI: InChI=1S/C15H22N8O2/c1-3-21(4-2)14(24)10-22-9-11(17-20-22)15(25)16-8-13-19-18-12-6-5-7-23(12)13/h9H,3-8,10H2,1-2H3,(H,16,25)
• InChIKey: ZLFKGCZTWXGENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.56654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3955072
• LogD (pH = 7.4): -1.3951638
• Log P: -1.3951329
• 摩尔折射率: 103.4622 cm^3
• 极化性: 33.50768 Å^3
• 极化表面积: 110.83 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: 1
• Log P: -2.07
• LOG S: -1.27
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 7