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

• ChemBase编号: 778769
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(c(o1)C)CN1Cc2n(nc(c2)C)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCn2c(C1)cc(n2)C)C)OC
• InChI: InChI=1S/C20H24N4O3/c1-13-9-15-11-23(7-8-24(15)22-13)12-18-14(2)27-20(21-18)17-10-16(25-3)5-6-19(17)26-4/h5-6,9-10H,7-8,11-12H2,1-4H3
• InChIKey: IAHHXGVJCYDZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-5-methyl-4-({2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1,3-oxazole
• 别名: 5-{[2-(2,5-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6073917
• LogD (pH = 7.4): 1.8744451
• Log P: 1.8791745
• 摩尔折射率: 123.9816 cm^3
• 极化性: 39.632874 Å^3
• 极化表面积: 65.55 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: 0
• Log P: 2.22
• LOG S: -2.77
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5