N-{1-[4-(2-methoxyethyl)-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: 604296
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: c12n(c(cc(n1)C(=O)NC(c1n(cnn1)CCOC)C)C(C)C)ncn2
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C16H22N8O2/c1-10(2)13-7-12(21-16-17-8-19-24(13)16)15(25)20-11(3)14-22-18-9-23(14)5-6-26-4/h7-11H,5-6H2,1-4H3,(H,20,25)
• InChIKey: XBNGMLCLBFSQIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841071
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.22385032
• LogD (pH = 7.4): 0.223957
• Log P: 0.2239585
• 摩尔折射率: 108.898 cm^3
• 极化性: 35.25745 Å^3
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.59
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 7