1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 402926
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5OS/c1-9-5-10(2)19(16-9)11-6-18(7-11)13(20)12-8-17-3-4-21-14(17)15-12/h3-5,8,11H,6-7H2,1-2H3
• InChIKey: QQDKTDPFCLFSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92312115
• LogD (pH = 7.4): 0.9258136
• Log P: 0.92584807
• 摩尔折射率: 102.447 cm^3
• 极化性: 29.605732 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.36
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2