3-{5-[(3,4-difluorophenyl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 753921
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Nc1cc(c(cc1)F)F)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H18F2N4O3/c18-14-4-2-11(9-15(14)19)20-17(26)22-6-1-7-23-13(10-22)8-12(21-23)3-5-16(24)25/h2,4,8-9H,1,3,5-7,10H2,(H,20,26)(H,24,25)
• InChIKey: HVFKVLJVFFCMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3,4-difluorophenyl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(3,4-difluorophenyl)carbamoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-(5-{[(3,4-difluorophenyl)amino]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9518836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.031905632
• LogD (pH = 7.4): -1.6606909
• Log P: 1.5271686
• 摩尔折射率: 101.5986 cm^3
• 极化性: 33.126602 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4