3,5-dimethyl-1-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)-1H-pyrazole

• ChemBase编号: 337011
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1(C2CN(C2)Cc2sc(cc2)C2OCCCC2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C18H25N3OS/c1-13-9-14(2)21(19-13)15-10-20(11-15)12-16-6-7-18(23-16)17-5-3-4-8-22-17/h6-7,9,15,17H,3-5,8,10-12H2,1-2H3
• InChIKey: FCPBAFWAMGHDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)pyrazole
• 别名: 3,5-dimethyl-1-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}azetidin-3-yl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.018537
• LogD (pH = 7.4): 3.1239555
• Log P: 3.1946278
• 摩尔折射率: 105.0888 cm^3
• 极化性: 36.158016 Å^3
• 极化表面积: 30.29 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: 2.65
• LOG S: -2.87
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4