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

• ChemBase编号: 475905
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H20N4O4/c1-10(2)14-8-12(18-24-14)15(21)19-5-4-6-20-11(9-19)7-13(17-20)16(22)23-3/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: PEGHTPIULCLITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(5-isopropyl-1,2-oxazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(5-isopropylisoxazol-3-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): 1.2587867
• LogD (pH = 7.4): 1.2587869
• Log P: 1.2587869
• 摩尔折射率: 98.0883 cm^3
• 极化性: 32.19582 Å^3
• 极化表面积: 90.46 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: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4