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

• ChemBase编号: 543381
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c12n(nc(c1)CNc1oc(nn1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1nnc(o1)C)C
• InChI: InChI=1S/C15H24N6O/c1-11(2)9-20-5-4-6-21-14(10-20)7-13(19-21)8-16-15-18-17-12(3)22-15/h7,11H,4-6,8-10H2,1-3H3,(H,16,18)
• InChIKey: PYOJWOGUBUWVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-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-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.881922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4018428
• LogD (pH = 7.4): -0.64975893
• Log P: 0.29623303
• 摩尔折射率: 99.146 cm^3
• 极化性: 32.049118 Å^3
• 极化表面积: 72.01 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.0
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5