methyl 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 839348
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)cc(no1)CC(C)C
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C17H22N4O4/c1-11(2)7-12-8-15(25-19-12)16(22)20-5-4-6-21-13(10-20)9-14(18-21)17(23)24-3/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: QCKBDPPPNHUMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(3-isobutylisoxazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.269374
• LogD (pH = 7.4): 1.269375
• Log P: 1.269375
• 摩尔折射率: 102.5605 cm^3
• 极化性: 34.01948 Å^3
• 极化表面积: 90.46 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.17
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5