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

• ChemBase编号: 751202
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1nc(no1)c1cnccc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H23N7O2/c1-13(2)25-7-4-8-26-15(12-25)9-16(23-26)19(27)21-11-17-22-18(24-28-17)14-5-3-6-20-10-14/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,21,27)
• InChIKey: SMYKWNXUVVKNBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.595636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0235263
• LogD (pH = 7.4): 0.63986844
• Log P: 1.0179518
• 摩尔折射率: 126.8584 cm^3
• 极化性: 39.541203 Å^3
• 极化表面积: 101.97 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: 0.2
• LOG S: -3.46
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5