4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}butanamide

• ChemBase编号: 415143
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nc(on1)CCCC(=O)NCc1nn2c(c1)CNCCC2)c1occc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H22N6O3/c25-16(20-11-13-10-14-12-19-7-3-8-24(14)22-13)5-1-6-17-21-18(23-27-17)15-4-2-9-26-15/h2,4,9-10,19H,1,3,5-8,11-12H2,(H,20,25)
• InChIKey: MFUZPRYFKDKBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.681981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3383567
• LogD (pH = 7.4): -0.6595691
• Log P: 0.5985855
• 摩尔折射率: 120.1457 cm^3
• 极化性: 37.549236 Å^3
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.87
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 7