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

• ChemBase编号: 632449
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(oc(c1CN1Cc2n(nc(c2)C)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C20H22N4O4/c1-12-6-15-9-23(4-5-24(15)22-12)10-16-13(2)28-20(21-16)14-7-17(25-3)19-18(8-14)26-11-27-19/h6-8H,4-5,9-11H2,1-3H3
• InChIKey: FJXNGIWBSWYTJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3728162
• LogD (pH = 7.4): 1.6549829
• Log P: 1.6600791
• 摩尔折射率: 123.2853 cm^3
• 极化性: 39.59956 Å^3
• 极化表面积: 74.78 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: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.77
• 极化表面积: 74.78 Å^2
• 可自由旋转的化学键: 4