5-(methoxymethyl)-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 522927
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(on2)COC)ccn1
• Canonical SMILES: COCc1onc(n1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H19N7O2/c1-23-10-14-18-13(20-24-14)9-21-6-4-17-15(21)12-7-11-8-16-3-2-5-22(11)19-12/h4,6-7,16H,2-3,5,8-10H2,1H3
• InChIKey: WLHLERWQVHASCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(methoxymethyl)-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 2-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0157597
• LogD (pH = 7.4): -1.3225251
• Log P: 0.1283191
• 摩尔折射率: 109.1979 cm^3
• 极化性: 33.196815 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: -1.68
• LOG S: -0.47
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 5