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

• ChemBase编号: 551848
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nc(n1)c1ccncc1)c1cc(ncc1)C)CC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)Cc1nc(nn1c1ccnc(c1)C)c1ccncc1)C
• InChI: InChI=1S/C21H26N6O/c1-15(2)26-10-11-28-19(14-26)13-20-24-21(17-4-7-22-8-5-17)25-27(20)18-6-9-23-16(3)12-18/h4-9,12,15,19H,10-11,13-14H2,1-3H3
• InChIKey: FMYUZNZANZEGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1793603
• LogD (pH = 7.4): 1.1981725
• Log P: 2.23081
• 摩尔折射率: 119.7638 cm^3
• 极化性: 42.91577 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.87
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5