5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-(2-methoxyphenyl)-1,3-thiazole

• ChemBase编号: 587265
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(C2CN(C2)Cc2sc(nc2)c2c(OC)cccc2)nc(cc1C)C
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-8-14(2)23(21-13)15-10-22(11-15)12-16-9-20-19(25-16)17-6-4-5-7-18(17)24-3/h4-9,15H,10-12H2,1-3H3
• InChIKey: OQMRNXJXGWUNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-(2-methoxyphenyl)-1,3-thiazole
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-2-(2-methoxyphenyl)-1,3-thiazole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-(2-methoxyphenyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0034134
• LogD (pH = 7.4): 2.972948
• Log P: 3.0217283
• 摩尔折射率: 121.5928 cm^3
• 极化性: 38.909218 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.51
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5