N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 450043
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC(c1ncnn1CC)C1CC1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C14H16N8O/c1-2-21-12(16-8-17-21)10(9-4-5-9)18-13(23)11-19-14-15-6-3-7-22(14)20-11/h3,6-10H,2,4-5H2,1H3,(H,18,23)
• InChIKey: XKOYUTBINOTFGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.174233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88852775
• LogD (pH = 7.4): 0.88849944
• Log P: 0.8885667
• 摩尔折射率: 105.6939 cm^3
• 极化性: 30.225664 Å^3
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.42
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 5