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

• ChemBase编号: 741020
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(c(nc(n1)C(C)C)C(N1CCOCC1)CC)c1c2ncccc2ccc1
• Canonical SMILES: CCC(c1nc(nn1c1cccc2c1nccc2)C(C)C)N1CCOCC1
• InChI: InChI=1S/C21H27N5O/c1-4-17(25-11-13-27-14-12-25)21-23-20(15(2)3)24-26(21)18-9-5-7-16-8-6-10-22-19(16)18/h5-10,15,17H,4,11-14H2,1-3H3
• InChIKey: MOIGBGHZZRYZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[1-(morpholin-4-yl)propyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-isopropyl-5-[1-(morpholin-4-yl)propyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-[3-isopropyl-5-(1-morpholin-4-ylpropyl)-1H-1,2,4-triazol-1-yl]quinoline

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.78
• 极化表面积: 56.07 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7287467
• LogD (pH = 7.4): 3.9953594
• Log P: 4.0000596
• 摩尔折射率: 107.303 cm^3
• 极化性: 42.99872 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5