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

• ChemBase编号: 826606
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cc(no2)c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)Cn1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C20H20N6O2/c1-27-16-4-2-3-14(9-16)18-11-17(28-24-18)13-25-7-6-22-20(25)19-10-15-12-21-5-8-26(15)23-19/h2-4,6-7,9-11,21H,5,8,12-13H2,1H3
• InChIKey: FYBLFGZWJTZMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-oxazole
• IUPAC传统名: 3-(3-methoxyphenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2-oxazole
• 别名: 2-(1-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1H-imidazol-2-yl)-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: 1
• LogD (pH = 5.5): -0.26406398
• LogD (pH = 7.4): 1.5400946
• Log P: 2.1081815
• 摩尔折射率: 125.8585 cm^3
• 极化性: 41.272404 Å^3
• 极化表面积: 82.93 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: 1
• Log P: -0.6
• LOG S: -1.73
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 5