2-(1-{[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 382672
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c(nn(c1)c1ccccc1)c1oc(cc1)C)CN1CC(C1)c1ncccc1
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CN1CC(C1)c1ccccn1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-17-10-11-22(28-17)23-19(16-27(25-23)20-7-3-2-4-8-20)15-26-13-18(14-26)21-9-5-6-12-24-21/h2-12,16,18H,13-15H2,1H3
• InChIKey: GLBVEMJBKLXIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl}azetidin-3-yl)pyridine
• 别名: 2-(1-{[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6909521
• LogD (pH = 7.4): 3.4051514
• Log P: 3.8994222
• 摩尔折射率: 109.988 cm^3
• 极化性: 43.83819 Å^3
• 极化表面积: 47.09 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: 3.35
• LOG S: -2.45
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5