4-(5-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 537770
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(n[nH]c1CCn1c(ncc1)C1COCC1)c1ccncc1
• Canonical SMILES: C1OCC(C1)c1nccn1CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H18N6O/c1-5-17-6-2-12(1)15-19-14(20-21-15)3-8-22-9-7-18-16(22)13-4-10-23-11-13/h1-2,5-7,9,13H,3-4,8,10-11H2,(H,19,20,21)
• InChIKey: CHMHBDLOKPJEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{2-[2-(oxolan-3-yl)imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• 别名: 4-(5-{2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 10.023815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20257373
• LogD (pH = 7.4): 1.068724
• Log P: 1.1597651
• 摩尔折射率: 97.1006 cm^3
• 极化性: 32.821434 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.94
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5