3-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 638151
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(C1)c1cnccc1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CC(C1)c1cccnc1)Cl)C
• InChI: InChI=1S/C17H18ClN5O/c1-11-6-15(21-24-11)16-14(17(18)22(2)20-16)10-23-8-13(9-23)12-4-3-5-19-7-12/h3-7,13H,8-10H2,1-2H3
• InChIKey: HQNTYTVNAJANAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}azetidin-3-yl)pyridine
• 别名: 3-(1-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3107289
• LogD (pH = 7.4): 1.7522401
• Log P: 1.9284806
• 摩尔折射率: 104.5448 cm^3
• 极化性: 36.29808 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: 0.04
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4