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

• ChemBase编号: 501030
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCC1OCCC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCC1CCCO1)CC
• InChI: InChI=1S/C14H23N5O3/c1-3-18(4-2)13(20)10-19-9-12(16-17-19)14(21)15-8-11-6-5-7-22-11/h9,11H,3-8,10H2,1-2H3,(H,15,21)
• InChIKey: ZEILXMPXEIPSGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.681451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26900586
• LogD (pH = 7.4): -0.26902565
• Log P: -0.2690055
• 摩尔折射率: 92.3736 cm^3
• 极化性: 30.633469 Å^3
• 极化表面积: 89.35 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: 0.09
• LOG S: -2.43
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5