3-[3-(oxan-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 694382
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1n(c(nc1C1CCOCC1)COCC1OCCC1)c1cnccc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)COCC1CCCO1)c1cccnc1
• InChI: InChI=1S/C18H24N4O3/c1-3-15(11-19-7-1)22-17(13-24-12-16-4-2-8-25-16)20-18(21-22)14-5-9-23-10-6-14/h1,3,7,11,14,16H,2,4-6,8-10,12-13H2
• InChIKey: YLKJGPQEAXWXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(oxan-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-[3-(oxan-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-1-yl]pyridine
• 别名: 3-[5-[(tetrahydrofuran-2-ylmethoxy)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1210854
• LogD (pH = 7.4): 1.2012196
• Log P: 1.2023684
• 摩尔折射率: 93.9608 cm^3
• 极化性: 36.436684 Å^3
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.15
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 6