N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 671892
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: c12n(c(cc(n1)C(=O)NCCc1n(cnn1)CC)C(C)C)ncn2
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H20N8O/c1-4-22-9-18-21-13(22)5-6-16-14(24)11-7-12(10(2)3)23-15(20-11)17-8-19-23/h7-10H,4-6H2,1-3H3,(H,16,24)
• InChIKey: YFUHRQKPTQVBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.921886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.295828
• LogD (pH = 7.4): 0.2959883
• Log P: 0.29599047
• 摩尔折射率: 102.8086 cm^3
• 极化性: 32.69448 Å^3
• 极化表面积: 102.89 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: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.67
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 6