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

• ChemBase编号: 499637
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12n(nc(c1)CNc1oc(nn1)C1CCC1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C16H22N6O2/c1-11(23)21-6-3-7-22-14(10-21)8-13(20-22)9-17-16-19-18-15(24-16)12-4-2-5-12/h8,12H,2-7,9-10H2,1H3,(H,17,19)
• InChIKey: OYAKFXJFCURETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-cyclobutyl-1,3,4-oxadiazol-2-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-cyclobutyl-1,3,4-oxadiazol-2-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-cyclobutyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.687455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33038023
• LogD (pH = 7.4): -0.33244812
• Log P: -0.33032462
• 摩尔折射率: 101.6732 cm^3
• 极化性: 32.980476 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: -0.27
• LOG S: -2.69
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4