8-{3-methyl-5-[2-(morpholin-4-yl)pyridin-3-yl]-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 531664
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c(nc(n1)C)c1c(N2CCOCC2)nccc1)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)c1cccnc1N1CCOCC1)c1cccc2c1nccc2
• InChI: InChI=1S/C21H20N6O/c1-15-24-21(17-7-4-10-23-20(17)26-11-13-28-14-12-26)27(25-15)18-8-2-5-16-6-3-9-22-19(16)18/h2-10H,11-14H2,1H3
• InChIKey: XUBKQIQOYNFWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-methyl-5-[2-(morpholin-4-yl)pyridin-3-yl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-methyl-5-[2-(morpholin-4-yl)pyridin-3-yl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-[3-methyl-5-(2-morpholin-4-ylpyridin-3-yl)-1H-1,2,4-triazol-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1046107
• LogD (pH = 7.4): 3.34065
• Log P: 3.3447115
• 摩尔折射率: 118.9008 cm^3
• 极化性: 42.77352 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.46
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3