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

• ChemBase编号: 732559
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1n2c(cc1CN(Cc1cc(no1)c1ncccc1)C)CNCC2
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6O/c1-22(11-13-8-14-10-18-6-7-23(14)20-13)12-15-9-17(21-24-15)16-4-2-3-5-19-16/h2-5,8-9,18H,6-7,10-12H2,1H3
• InChIKey: ZLJYQVJMMKSIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(2-pyridinyl)-5-isoxazolyl]-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): -1.9384491
• LogD (pH = 7.4): 0.48591852
• Log P: 0.94107276
• 摩尔折射率: 102.3058 cm^3
• 极化性: 36.06205 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: -0.94
• LOG S: -1.06
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5