1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(thiophen-2-yl)azetidine

• ChemBase编号: 633892
• 分子式: C15H13ClN4OS
• 平均质量: 332.80792
• 单一同位素质量: 332.04985974
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C15H13ClN4OS/c1-9-7-17-14-12(16)13(18-20(14)8-9)15(21)19-5-4-10(19)11-3-2-6-22-11/h2-3,6-8,10H,4-5H2,1H3
• InChIKey: ZYYNNEPSGHBMCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(thiophen-2-yl)azetidine
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(thiophen-2-yl)azetidine
• 别名: 3-chloro-6-methyl-2-{[2-(2-thienyl)azetidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0398378
• LogD (pH = 7.4): 3.0398378
• Log P: 3.0398378
• 摩尔折射率: 96.1885 cm^3
• 极化性: 32.049885 Å^3
• 极化表面积: 50.5 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: 0.96
• LOG S: -2.45
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2