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

• ChemBase编号: 718760
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n12c(cc(n1)CN1C(CCC1)C)CN(Cc1nc(oc1)c1ccccc1)CC2
• Canonical SMILES: CC1CCCN1Cc1nn2c(c1)CN(CC2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-17-6-5-9-26(17)14-19-12-21-15-25(10-11-27(21)24-19)13-20-16-28-22(23-20)18-7-3-2-4-8-18/h2-4,7-8,12,16-17H,5-6,9-11,13-15H2,1H3
• InChIKey: HEHDZIRLGODZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-2-phenyl-1,3-oxazole
• IUPAC传统名: 4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-2-phenyl-1,3-oxazole
• 别名: 2-[(2-methyl-1-pyrrolidinyl)methyl]-5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-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): 0.35020417
• LogD (pH = 7.4): 2.1582787
• Log P: 2.7088265
• 摩尔折射率: 131.2943 cm^3
• 极化性: 42.915516 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: 1.81
• LOG S: -2.49
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5