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

• ChemBase编号: 784862
• 分子式: C16H19ClN6O2
• 平均质量: 362.81406
• 单一同位素质量: 362.12580156
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)NC(c1nc(no1)CC(C)C)C)Cl
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1nn2c(c1Cl)ncc(c2)C)C)C
• InChI: InChI=1S/C16H19ClN6O2/c1-8(2)5-11-20-16(25-22-11)10(4)19-15(24)13-12(17)14-18-6-9(3)7-23(14)21-13/h6-8,10H,5H2,1-4H3,(H,19,24)
• InChIKey: NLUAIKMKASKDNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.335402
• LogD (pH = 7.4): 3.33529
• Log P: 3.3354034
• 摩尔折射率: 104.6732 cm^3
• 极化性: 34.73019 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.44
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5