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

• ChemBase编号: 645112
• 分子式: C18H17FN4
• 平均质量: 308.3527832
• 单一同位素质量: 308.14372478
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(C1)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CC(C1)c1cccnc1)n1cccn1
• InChI: InChI=1S/C18H17FN4/c19-17-4-5-18(23-8-2-7-21-23)15(9-17)11-22-12-16(13-22)14-3-1-6-20-10-14/h1-10,16H,11-13H2
• InChIKey: NQWVWIWNRUZQMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23495887
• LogD (pH = 7.4): 1.9517199
• Log P: 2.427053
• 摩尔折射率: 88.4297 cm^3
• 极化性: 33.830696 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 1.72
• LOG S: -0.61
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4