propyl 2-(phenylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 495336
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)OCCC)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCCOC(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-2-11-25-18(24)21-9-6-10-22-15(13-21)12-16(20-22)17(23)19-14-7-4-3-5-8-14/h3-5,7-8,12H,2,6,9-11,13H2,1H3,(H,19,23)
• InChIKey: KOPBPFFYMUTKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-(phenylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: propyl 2-(phenylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: propyl 2-(anilinocarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• Acid pKa: 12.552474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.354189
• LogD (pH = 7.4): 2.3541865
• Log P: 2.3541894
• 摩尔折射率: 106.6069 cm^3
• 极化性: 35.682186 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5