5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-ethoxypyridine

• ChemBase编号: 454202
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(C2CN(C2)Cc2cnc(cc2)OCC)nc(cc1C)C
• Canonical SMILES: CCOc1ccc(cn1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H22N4O/c1-4-21-16-6-5-14(8-17-16)9-19-10-15(11-19)20-13(3)7-12(2)18-20/h5-8,15H,4,9-11H2,1-3H3
• InChIKey: YVHMFKMMASYWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-ethoxypyridine
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-2-ethoxypyridine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-ethoxypyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2171654
• LogD (pH = 7.4): 1.9165645
• Log P: 1.9393189
• 摩尔折射率: 94.4039 cm^3
• 极化性: 31.797392 Å^3
• 极化表面积: 43.18 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: 2.08
• LOG S: -2.06
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5