N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 533418
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C18H22N6O3/c1-12(2)23-6-4-7-24-13(11-23)9-14(21-24)17(25)19-10-16-20-18(27-22-16)15-5-3-8-26-15/h3,5,8-9,12H,4,6-7,10-11H2,1-2H3,(H,19,25)
• InChIKey: ZQAKDLMJXMOJJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.642495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72839487
• LogD (pH = 7.4): 0.92930037
• Log P: 1.3073151
• 摩尔折射率: 121.2804 cm^3
• 极化性: 37.353634 Å^3
• 极化表面积: 102.22 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: 0.99
• LOG S: -2.75
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 5