N-(2-hydroxy-1-phenylethyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 454826
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12n(c(cc(n1)C(=O)NC(c1ccccc1)CO)C(C)C)ncn2
• Canonical SMILES: OCC(c1ccccc1)NC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H19N5O2/c1-11(2)15-8-13(21-17-18-10-19-22(15)17)16(24)20-14(9-23)12-6-4-3-5-7-12/h3-8,10-11,14,23H,9H2,1-2H3,(H,20,24)
• InChIKey: DOOGYTKEKUYAPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9286175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8539134
• LogD (pH = 7.4): 1.8539139
• Log P: 1.853914
• 摩尔折射率: 101.9284 cm^3
• 极化性: 33.72031 Å^3
• 极化表面积: 92.41 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.67
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5