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

• ChemBase编号: 676796
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1c(c(F)ccc1)F)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H19F2N3O3/c19-15-4-1-3-12(18(15)20)9-16(24)22-7-2-8-23-14(11-22)10-13(21-23)5-6-17(25)26/h1,3-4,10H,2,5-9,11H2,(H,25,26)
• InChIKey: VXICICCQIDDYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2,3-difluorophenyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(2,3-difluorophenyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(2,3-difluorophenyl)acetyl]-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: 3.9414597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11538588
• LogD (pH = 7.4): -1.7397425
• Log P: 1.4538095
• 摩尔折射率: 101.1887 cm^3
• 极化性: 33.787407 Å^3
• 极化表面积: 75.43 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: 1.02
• LOG S: -2.72
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5