4-{3-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propyl}morpholine

• ChemBase编号: 842461
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(nc1CCCN1CCOCC1)c1ccccc1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1CCCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-17-7-5-11-22-21(17)26-19(10-6-12-25-13-15-27-16-14-25)23-20(24-26)18-8-3-2-4-9-18/h2-5,7-9,11H,6,10,12-16H2,1H3
• InChIKey: PIGMGKLWTIOJIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.18189
• LogD (pH = 7.4): 3.6473348
• Log P: 3.8433416
• 摩尔折射率: 118.6013 cm^3
• 极化性: 41.30294 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.55
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6