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

• ChemBase编号: 378255
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(OC(F)F)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C18H21F2N3O3/c19-18(20)26-16-5-2-1-4-13(16)11-22-8-3-9-23-15(12-22)10-14(21-23)6-7-17(24)25/h1-2,4-5,10,18H,3,6-9,11-12H2,(H,24,25)
• InChIKey: DQULSXQRMJGZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(difluoromethoxy)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[2-(difluoromethoxy)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[2-(difluoromethoxy)benzyl]-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: 3.8386035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12529117
• LogD (pH = 7.4): -0.53006715
• Log P: 0.12881415
• 摩尔折射率: 102.8475 cm^3
• 极化性: 34.730427 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.01
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7