2-methoxy-5-{1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 650269
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1(nnc(c1)c1cnc(cc1)OC)C(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)n1nnc(c1)c1ccc(nc1)OC
• InChI: InChI=1S/C15H18N6O2/c1-20-13(6-7-17-20)14(10-22-2)21-9-12(18-19-21)11-4-5-15(23-3)16-8-11/h4-9,14H,10H2,1-3H3
• InChIKey: JXTORYOAYWVXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-methoxy-5-{1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-methoxy-5-{1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3573335
• LogD (pH = 7.4): 1.3575428
• Log P: 1.3575454
• 摩尔折射率: 106.8096 cm^3
• 极化性: 33.142525 Å^3
• 极化表面积: 79.88 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: 0.43
• LOG S: -1.86
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 6