3-{5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 490140
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc(no1)c1cnccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N8O/c1-3-14(12-20-5-1)18-23-17(28-25-18)4-9-26-10-7-22-19(26)16-11-15-13-21-6-2-8-27(15)24-16/h1,3,5,7,10-12,21H,2,4,6,8-9,13H2
• InChIKey: PTJTYRRROLNGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-(1-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-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): -2.0025866
• LogD (pH = 7.4): -0.2929269
• Log P: 1.1582417
• 摩尔折射率: 136.0737 cm^3
• 极化性: 39.92442 Å^3
• 极化表面积: 99.48 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: 0.08
• LOG S: -2.31
• 极化表面积: 99.48 Å^2
• 可自由旋转的化学键: 5