1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(2-propoxyethyl)piperazine

• ChemBase编号: 412629
• 分子式: C17H24ClN5O2
• 平均质量: 365.85776
• 单一同位素质量: 365.16185271
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C17H24ClN5O2/c1-3-9-25-10-8-21-4-6-22(7-5-21)17(24)15-14(18)16-19-11-13(2)12-23(16)20-15/h11-12H,3-10H2,1-2H3
• InChIKey: YHNRULHFEOIIPU-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}-4-(2-propoxyethyl)piperazine
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(2-propoxyethyl)piperazine
• 别名: 3-chloro-6-methyl-2-{[4-(2-propoxyethyl)piperazin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1809629
• LogD (pH = 7.4): 2.0921319
• Log P: 2.133756
• 摩尔折射率: 108.4856 cm^3
• 极化性: 37.04561 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.27
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6