3-chloro-N,6-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 439122
• 分子式: C15H17ClN6O2
• 平均质量: 348.78748
• 单一同位素质量: 348.11015149
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H17ClN6O2/c1-8(2)14-18-10(20-24-14)7-21(4)15(23)12-11(16)13-17-5-9(3)6-22(13)19-12/h5-6,8H,7H2,1-4H3
• InChIKey: NQIRQRCGRBKYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N,6-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.854986
• LogD (pH = 7.4): 2.854986
• Log P: 2.854986
• 摩尔折射率: 100.5009 cm^3
• 极化性: 32.90691 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.33
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4