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

• ChemBase编号: 698888
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1c(N2CCOCC2)nccc1
• Canonical SMILES: CC(c1nn(c(n1)c1cccnc1N1CCOCC1)c1ccncc1C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)18-23-20(26(24-18)17-6-8-21-13-15(17)3)16-5-4-7-22-19(16)25-9-11-27-12-10-25/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: UTQJCGSMGPDDGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4237454
• LogD (pH = 7.4): 3.2154741
• Log P: 3.6421666
• 摩尔折射率: 117.0652 cm^3
• 极化性: 40.67482 Å^3
• 极化表面积: 68.96 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: 3.07
• LOG S: -4.48
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4