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

• ChemBase编号: 531750
• 分子式: C14H25N5O3
• 平均质量: 311.38
• 单一同位素质量: 311.19573969
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1nnn(c1)CC(=O)N(CC)CC
• InChI: InChI=1S/C14H25N5O3/c1-5-18(6-2)13(21)8-19-7-11(16-17-19)14(22)15-12(9-20)10(3)4/h7,10,12,20H,5-6,8-9H2,1-4H3,(H,15,22)
• InChIKey: OUGBOPNDWPEUHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7936325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.073626615
• LogD (pH = 7.4): -0.07364186
• Log P: -0.07362631
• 摩尔折射率: 93.8256 cm^3
• 极化性: 31.275345 Å^3
• 极化表面积: 100.35 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: 2
• Log P: 0.13
• LOG S: -2.35
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5