5,7-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 724261
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: n12c(nnc1C(=O)NCc1c(n3ncnc3)cccc1)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H16N8O/c1-11-7-12(2)25-15(22-23-17(25)21-11)16(26)19-8-13-5-3-4-6-14(13)24-10-18-9-20-24/h3-7,9-10H,8H2,1-2H3,(H,19,26)
• InChIKey: CRGIGBNVBLIDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 5,7-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24668989
• LogD (pH = 7.4): -0.24659385
• Log P: -0.24659203
• 摩尔折射率: 100.3477 cm^3
• 极化性: 35.557453 Å^3
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.43
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 4