4-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}morpholine

• ChemBase编号: 369816
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(N2CCOCC2)C1
• Canonical SMILES: CCc1nn(c(c1CN1CC(C1)N1CCOCC1)Cl)C
• InChI: InChI=1S/C14H23ClN4O/c1-3-13-12(14(15)17(2)16-13)10-18-8-11(9-18)19-4-6-20-7-5-19/h11H,3-10H2,1-2H3
• InChIKey: XTJPQPHCPZBWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]azetidin-3-yl}morpholine
• 别名: 4-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.026294261
• LogD (pH = 7.4): 1.1143342
• Log P: 1.1818502
• 摩尔折射率: 92.3232 cm^3
• 极化性: 31.438896 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -0.4
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4