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

• ChemBase编号: 670207
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1nn2c(c1)CN(CCC2)C(C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-5-15-19-17(25-21-15)12(4)18-16(24)14-9-13-10-22(11(2)3)7-6-8-23(13)20-14/h9,11-12H,5-8,10H2,1-4H3,(H,18,24)
• InChIKey: JSGJDPDGFCFVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-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: 13.719011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45378593
• LogD (pH = 7.4): 1.2038779
• Log P: 1.5818452
• 摩尔折射率: 107.3494 cm^3
• 极化性: 35.623158 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.44
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5