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

• ChemBase编号: 544071
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(c(onc1C)C)CN(Cc1nn2c(c1)CNCC2)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C14H21N5O/c1-10-14(11(2)20-17-10)9-18(3)8-12-6-13-7-15-4-5-19(13)16-12/h6,15H,4-5,7-9H2,1-3H3
• InChIKey: QAAOGRIEUYAQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: 1-(3,5-dimethyl-4-isoxazolyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.64248
• LogD (pH = 7.4): -0.29843348
• Log P: 0.15074955
• 摩尔折射率: 89.9342 cm^3
• 极化性: 29.529469 Å^3
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: 0.04
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 4