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

• ChemBase编号: 578719
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(onc1NCc1nn2c(c1)CN(CC(C)C)CCC2)c1ccccc1
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-15(2)13-25-9-6-10-26-18(14-25)11-17(23-26)12-21-20-22-19(27-24-20)16-7-4-3-5-8-16/h3-5,7-8,11,15H,6,9-10,12-14H2,1-2H3,(H,21,24)
• InChIKey: NBBRSIFESGDMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-phenyl-1,2,4-oxadiazol-3-amine
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-phenyl-1,2,4-oxadiazol-3-amine
• 别名: N-[(5-isobutyl-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: 10.265608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19083168
• LogD (pH = 7.4): 1.9436958
• Log P: 2.9194064
• 摩尔折射率: 129.9701 cm^3
• 极化性: 40.534763 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.32
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6