N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 834210
• 分子式: C14H17N9O2
• 平均质量: 343.34388
• 单一同位素质量: 343.15052083
• SMILES: c1(ncnn1CC)C(NC(=O)c1c(nc(nc1)Cn1ncnc1)O)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1O)Cn1cncn1)C
• InChI: InChI=1S/C14H17N9O2/c1-3-23-12(17-7-19-23)9(2)20-13(24)10-4-16-11(21-14(10)25)5-22-8-15-6-18-22/h4,6-9H,3,5H2,1-2H3,(H,20,24)(H,16,21,25)
• InChIKey: SKCVJPXCWKNBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.770948
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.21893132
• LogD (pH = 7.4): 0.2190035
• Log P: 0.21918614
• 摩尔折射率: 112.4522 cm^3
• 极化性: 32.245094 Å^3
• 极化表面积: 136.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.88
• 极化表面积: 136.53 Å^2
• 可自由旋转的化学键: 6