[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({5-cyclopentyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)methylamine

• ChemBase编号: 664634
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1c(noc1C1CCC1)CN(Cc1nn2c(c1)CN(CC2)C1CCCC1)C
• Canonical SMILES: CN(Cc1cc2n(n1)CCN(C2)C1CCCC1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H30N6O/c1-24(14-19-21-20(27-23-19)15-5-4-6-15)12-16-11-18-13-25(9-10-26(18)22-16)17-7-2-3-8-17/h11,15,17H,2-10,12-14H2,1H3
• InChIKey: VNGGQQGJAOKGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({5-cyclopentyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)methylamine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({5-cyclopentyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)methylamine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-[(5-cyclopentyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4092331
• LogD (pH = 7.4): 2.1563778
• Log P: 2.6774628
• 摩尔折射率: 117.0266 cm^3
• 极化性: 40.168663 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.42
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6