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

• ChemBase编号: 535235
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(noc1C1CCC1)CN(Cc1nn2c(c1)CNCC2)C
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H22N6O/c1-20(9-12-7-13-8-16-5-6-21(13)18-12)10-14-17-15(22-19-14)11-3-2-4-11/h7,11,16H,2-6,8-10H2,1H3
• InChIKey: QIFAFNCJIJQRJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.128455
• LogD (pH = 7.4): 0.5661084
• Log P: 0.9932447
• 摩尔折射率: 95.3187 cm^3
• 极化性: 31.70479 Å^3
• 极化表面积: 72.01 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: -0.14
• LOG S: -1.59
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5