4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 538021
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(Oc2c(Cl)cccc2)C1
• Canonical SMILES: CCCn1ncc(c1C)CN1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O/c1-3-8-21-13(2)14(9-19-21)10-20-11-15(12-20)22-17-7-5-4-6-16(17)18/h4-7,9,15H,3,8,10-12H2,1-2H3
• InChIKey: VHWLMSVUIMMAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-5-methyl-1-propylpyrazole
• 别名: 4-{[3-(2-chlorophenoxy)-1-azetidinyl]methyl}-5-methyl-1-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1689684
• LogD (pH = 7.4): 3.549884
• Log P: 3.5577307
• 摩尔折射率: 100.9846 cm^3
• 极化性: 34.657215 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6