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

• ChemBase编号: 325612
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c12n(nc(c1)CNc1oc(nn1)CCC)CCCN(C2)CC(C)C
• Canonical SMILES: CCCc1nnc(o1)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C17H28N6O/c1-4-6-16-19-20-17(24-16)18-10-14-9-15-12-22(11-13(2)3)7-5-8-23(15)21-14/h9,13H,4-8,10-12H2,1-3H3,(H,18,20)
• InChIKey: CHVFIOBWAHRHLZ-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-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.798886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2566822
• LogD (pH = 7.4): 0.49511096
• Log P: 1.4306612
• 摩尔折射率: 108.3739 cm^3
• 极化性: 35.721264 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.11
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7