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

• ChemBase编号: 644740
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(nc(n1)C)c1cc(N2CCOCC2)ccc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)c1cccc(c1)N1CCOCC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H21N5O/c1-14-12-18(6-7-20-14)24-19(21-15(2)22-24)16-4-3-5-17(13-16)23-8-10-25-11-9-23/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: QDTXDBZOORWWLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2776376
• LogD (pH = 7.4): 2.077632
• Log P: 2.7648482
• 摩尔折射率: 109.2575 cm^3
• 极化性: 37.89081 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.55
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3