3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 371712
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1([nH]nc(c1)CN1CC(C1)c1cnccc1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CC(C1)c1cccnc1)(C)C
• InChI: InChI=1S/C16H22N4/c1-16(2,3)15-7-14(18-19-15)11-20-9-13(10-20)12-5-4-6-17-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,19)
• InChIKey: FIZNBZRBKJGFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]azetidin-3-yl}pyridine
• 别名: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 13.915054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9070133
• LogD (pH = 7.4): 1.9852039
• Log P: 2.0492458
• 摩尔折射率: 81.5602 cm^3
• 极化性: 31.207104 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -0.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4