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

• ChemBase编号: 411515
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1n2c(cc1CN(Cc1nc(no1)CC(C)C)C)CNCC2
• Canonical SMILES: CN(Cc1onc(n1)CC(C)C)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H24N6O/c1-11(2)6-14-17-15(22-19-14)10-20(3)9-12-7-13-8-16-4-5-21(13)18-12/h7,11,16H,4-6,8-10H2,1-3H3
• InChIKey: RTCYUTOAGPUHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: 1-(3-isobutyl-1,2,4-oxadiazol-5-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): -0.9587455
• LogD (pH = 7.4): 0.8067309
• Log P: 1.2349483
• 摩尔折射率: 97.095 cm^3
• 极化性: 32.42538 Å^3
• 极化表面积: 72.01 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: 1
• Log P: 0.34
• LOG S: -2.01
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6