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

• ChemBase编号: 711858
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(nc(n1)c1ccccc1)CC1OCCNC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CC1CNCCO1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-12-20-8-7-17(14)24-18(11-16-13-21-9-10-25-16)22-19(23-24)15-5-3-2-4-6-15/h2-8,12,16,21H,9-11,13H2,1H3
• InChIKey: SFOSHKAIJYBTJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0508174
• LogD (pH = 7.4): 1.2278827
• Log P: 2.5954216
• 摩尔折射率: 107.9083 cm^3
• 极化性: 38.29155 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.25
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4