5-(furan-2-yl)-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: 696579
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(on2)c2occc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H17N7O2/c1-3-14(25-8-1)17-20-15(22-26-17)11-23-7-5-19-16(23)13-9-12-10-18-4-2-6-24(12)21-13/h1,3,5,7-9,18H,2,4,6,10-11H2
• InChIKey: XVPZINSRWKZHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-yl)-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-(furan-2-yl)-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-(2-furyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8872541
• LogD (pH = 7.4): -0.19401965
• Log P: 1.2568245
• 摩尔折射率: 125.7963 cm^3
• 极化性: 35.962387 Å^3
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.55
• LOG S: -1.59
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4