N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 513694
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(nc(cc1NCCc1nc(on1)C1CCCC1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCc2noc(n2)C2CCCC2)n2c(n1)ccn2)C
• InChI: InChI=1S/C18H24N6O/c1-12(2)14-11-17(24-16(21-14)8-10-20-24)19-9-7-15-22-18(25-23-15)13-5-3-4-6-13/h8,10-13,19H,3-7,9H2,1-2H3
• InChIKey: HCXCTEBUPOZIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.633757
• LogD (pH = 7.4): 3.6338036
• Log P: 3.633804
• 摩尔折射率: 107.4943 cm^3
• 极化性: 35.696735 Å^3
• 极化表面积: 81.14 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: 1
• Log P: 3.06
• LOG S: -4.3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6