5-{1-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine

• ChemBase编号: 663696
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c(nn(c1C)CC)C)C(n1nnc(c1)c1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)C(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C17H22N6O/c1-6-22-12(3)17(11(2)20-22)13(4)23-10-15(19-21-23)14-7-8-16(24-5)18-9-14/h7-10,13H,6H2,1-5H3
• InChIKey: FNFWBESUZFCLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine
• IUPAC传统名: 5-{1-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,2,3-triazol-4-yl}-2-methoxypyridine
• 别名: 5-{1-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5271432
• LogD (pH = 7.4): 2.529043
• Log P: 2.5290673
• 摩尔折射率: 115.127 cm^3
• 极化性: 35.96525 Å^3
• 极化表面积: 70.65 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: 0
• Log P: 2.1
• LOG S: -3.37
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5