1-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 760608
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1(C2CN(C2)Cc2c(cc(c(c2)OC)SC)OC)nc(cc1C)C
• Canonical SMILES: COc1cc(SC)c(cc1CN1CC(C1)n1nc(cc1C)C)OC
• InChI: InChI=1S/C18H25N3O2S/c1-12-6-13(2)21(19-12)15-10-20(11-15)9-14-7-17(23-4)18(24-5)8-16(14)22-3/h6-8,15H,9-11H2,1-5H3
• InChIKey: KAPGRIYFRNIRAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-{1-[2,5-dimethoxy-4-(methylthio)benzyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• LogD (pH = 5.5): 2.145542
• LogD (pH = 7.4): 2.6633887
• Log P: 2.6762717
• 摩尔折射率: 110.7208 cm^3
• 极化性: 38.258175 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.85
• LOG S: -3.16
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0