4-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazole-5-carbonyl]morpholine

• ChemBase编号: 744613
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n(nc(n1)c1ccccc1)c1ncccc1C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc(nn1c1ncccc1C)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C19H19N5O2/c1-14-6-5-9-20-17(14)24-18(19(25)23-10-12-26-13-11-23)21-16(22-24)15-7-3-2-4-8-15/h2-9H,10-13H2,1H3
• InChIKey: PEAUHOKUAZWYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazole-5-carbonyl]morpholine
• IUPAC传统名: 4-[2-(3-methylpyridin-2-yl)-5-phenyl-1,2,4-triazole-3-carbonyl]morpholine
• 别名: 4-{[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9230828
• LogD (pH = 7.4): 2.9231293
• Log P: 2.9231298
• 摩尔折射率: 109.6262 cm^3
• 极化性: 37.173416 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.21
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3