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

• ChemBase编号: 848706
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1n2c(cc1CN(Cc1oncc1)C)CNCC2
• Canonical SMILES: CN(Cc1ccno1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C12H17N5O/c1-16(9-12-2-3-14-18-12)8-10-6-11-7-13-4-5-17(11)15-10/h2-3,6,13H,4-5,7-9H2,1H3
• InChIKey: XSMJVWUFVQYIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-5-ylmethyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl(1,2-oxazol-5-ylmethyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: (5-isoxazolylmethyl)methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8934066
• LogD (pH = 7.4): -0.7008573
• Log P: -0.26018083
• 摩尔折射率: 80.0705 cm^3
• 极化性: 26.010162 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: -1.2
• LOG S: 0.61
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 4