4-{5-[2-(furan-2-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 528542
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1n(c(nc1C(C)C)CCc1occc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CCc1ccco1)C(C)C
• InChI: InChI=1S/C17H20N4O/c1-12(2)17-19-16(7-6-15-5-4-10-22-15)21(20-17)14-8-9-18-13(3)11-14/h4-5,8-12H,6-7H2,1-3H3
• InChIKey: GUVDUKSVTMZOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(furan-2-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{5-[2-(furan-2-yl)ethyl]-3-isopropyl-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-{5-[2-(2-furyl)ethyl]-3-isopropyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8399066
• LogD (pH = 7.4): 2.5887806
• Log P: 3.3333404
• 摩尔折射率: 86.1627 cm^3
• 极化性: 32.81559 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.95
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5