5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 467255
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H22N4OS/c1-9(2)15-17-12(5)14(22-15)16(21)19-7-13(8-19)20-11(4)6-10(3)18-20/h6,9,13H,7-8H2,1-5H3
• InChIKey: JSPPQKOAHWXEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2-isopropyl-4-methyl-1,3-thiazole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-2-isopropyl-4-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.006432
• LogD (pH = 7.4): 2.0091474
• Log P: 2.009182
• 摩尔折射率: 98.5907 cm^3
• 极化性: 32.909843 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3