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

• ChemBase编号: 345827
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2onc(c2)CCC)ccn1
• Canonical SMILES: CCCc1noc(c1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H20N6O/c1-2-3-12-8-14(23-20-12)11-21-6-5-18-16(21)15-9-13-10-17-4-7-22(13)19-15/h5-6,8-9,17H,2-4,7,10-11H2,1H3
• InChIKey: TVONPRYIRIOIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-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-propyl-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-propyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8630183
• LogD (pH = 7.4): 0.9411646
• Log P: 1.5092518
• 摩尔折射率: 108.4505 cm^3
• 极化性: 33.254555 Å^3
• 极化表面积: 73.7 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: 1
• Log P: -0.45
• LOG S: -1.4
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 5