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

• ChemBase编号: 707794
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H17N7O2/c1-10-14(19-23-18-10)22-7-6-20-4-3-16-13(20)12-8-11-9-15-2-5-21(11)17-12/h3-4,8,15H,2,5-7,9H2,1H3
• InChIKey: DKBUYGIMSIWJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethoxy]-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethoxy]-1,2,5-oxadiazole
• 别名: 2-(1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-imidazol-2-yl)-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: 1
• LogD (pH = 5.5): -2.1963012
• LogD (pH = 7.4): -0.38575527
• Log P: 0.18248008
• 摩尔折射率: 104.5268 cm^3
• 极化性: 31.285328 Å^3
• 极化表面积: 95.82 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: 7
• 质子供体: 1
• Log P: -1.22
• LOG S: -0.76
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 5