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

• ChemBase编号: 784362
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1n2c(cc1CN(Cc1noc(c1)C1CC1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H21N5O/c1-19(10-13-7-15(21-18-13)11-2-3-11)9-12-6-14-8-16-4-5-20(14)17-12/h6-7,11,16H,2-5,8-10H2,1H3
• InChIKey: DSSLWUOQLOPQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: 1-(5-cyclopropyl-3-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): -1.7412759
• LogD (pH = 7.4): 0.0950785
• Log P: 0.5246206
• 摩尔折射率: 92.0139 cm^3
• 极化性: 30.722454 Å^3
• 极化表面积: 59.12 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -0.16
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 5