3-cyclohexyl-5-{[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1,2-oxazole

• ChemBase编号: 584478
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(cc(n1)CN1CCCC1)CN(Cc1cc(no1)C1CCCCC1)CC2
• Canonical SMILES: C1CCC(CC1)c1noc(c1)CN1CCn2c(C1)cc(n2)CN1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-2-6-17(7-3-1)21-13-20(27-23-21)16-25-10-11-26-19(15-25)12-18(22-26)14-24-8-4-5-9-24/h12-13,17H,1-11,14-16H2
• InChIKey: OJMPIZUROFRSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-5-{[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3-cyclohexyl-5-{[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1,2-oxazole
• 别名: 5-[(3-cyclohexyl-5-isoxazolyl)methyl]-2-(1-pyrrolidinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6082891
• LogD (pH = 7.4): 2.391751
• Log P: 2.773537
• 摩尔折射率: 118.6999 cm^3
• 极化性: 41.03258 Å^3
• 极化表面积: 50.33 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: 0
• Log P: 1.56
• LOG S: -2.22
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5