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

• ChemBase编号: 646199
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(C1)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-24-17-7-5-14(6-8-17)19-15(10-21-22-19)11-23-12-16(13-23)18-4-2-3-9-20-18/h2-10,16H,11-13H2,1H3,(H,21,22)
• InChIKey: BUNDYZUYKVXQNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31670773
• LogD (pH = 7.4): 2.070135
• Log P: 2.7003086
• 摩尔折射率: 94.2363 cm^3
• 极化性: 37.409782 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.6
• LOG S: -0.59
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5