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

• ChemBase编号: 396827
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(C1)c1ccncc1
• Canonical SMILES: COc1ccc(c(c1)CN1CC(C1)c1ccncc1)n1cccn1
• InChI: InChI=1S/C19H20N4O/c1-24-18-3-4-19(23-10-2-7-21-23)16(11-18)12-22-13-17(14-22)15-5-8-20-9-6-15/h2-11,17H,12-14H2,1H3
• InChIKey: OOXITEKSLGBFOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40067133
• LogD (pH = 7.4): 1.4164146
• Log P: 2.1266797
• 摩尔折射率: 94.6765 cm^3
• 极化性: 36.711983 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: 1.59
• LOG S: -0.59
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5