4-({2-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methyl)morpholine

• ChemBase编号: 397474
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c2ncc(c3c(CN4CCOCC4)cccc3)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H21N5O/c1-15-10-17(11-20-19(15)24-13-21-22-14-24)18-5-3-2-4-16(18)12-23-6-8-25-9-7-23/h2-5,10-11,13-14H,6-9,12H2,1H3
• InChIKey: XBFPQAWKYKEYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({2-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methyl)morpholine
• 别名: 4-{2-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24993862
• LogD (pH = 7.4): 1.790168
• Log P: 2.0362868
• 摩尔折射率: 110.1738 cm^3
• 极化性: 38.381172 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.06
• LOG S: -1.54
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4