N-[2-(benzyloxy)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 589501
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c2ncc(C(=O)NCCOCc3ccccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCOCc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-17(18-8-9-24-11-14-4-2-1-3-5-14)15-6-7-16(19-10-15)22-12-20-21-13-22/h1-7,10,12-13H,8-9,11H2,(H,18,23)
• InChIKey: YPBAPRONMIBRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.387262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9041401
• LogD (pH = 7.4): 0.9045524
• Log P: 0.9045577
• 摩尔折射率: 102.0104 cm^3
• 极化性: 33.622746 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.63
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7