methyl 5-{[(4-fluorophenyl)carbamoyl]carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 670524
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)Nc1ccc(F)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O4/c1-26-17(25)14-9-13-10-21(7-2-8-22(13)20-14)16(24)15(23)19-12-5-3-11(18)4-6-12/h3-6,9H,2,7-8,10H2,1H3,(H,19,23)
• InChIKey: IPSLVOTVCZZXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-fluorophenyl)carbamoyl]carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-fluorophenyl)carbamoyl]carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[[(4-fluorophenyl)amino](oxo)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.417735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1037575
• LogD (pH = 7.4): 1.1037185
• Log P: 1.1037582
• 摩尔折射率: 102.4911 cm^3
• 极化性: 33.71669 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.0
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4