1-(2-{[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 409426
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1NCc1nn2c(c1)CN(C(=O)C)CCC2)c1ccccc1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-13(25)23-8-5-9-24-16(12-23)10-15(21-24)11-19-18-20-17(26-22-18)14-6-3-2-4-7-14/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,19,22)
• InChIKey: OOOOZXUEHFSBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine

理论计算性质

JChem

• Acid pKa: 10.25846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0380988
• LogD (pH = 7.4): 1.0375644
• Log P: 1.038138
• 摩尔折射率: 120.4971 cm^3
• 极化性: 36.635006 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.62
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4