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

• ChemBase编号: 669247
• 分子式: C18H19F2N3O4
• 平均质量: 379.3579664
• 单一同位素质量: 379.13436254
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc(OC(F)F)ccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H19F2N3O4/c19-18(20)27-15-4-1-3-12(9-15)17(26)22-7-2-8-23-14(11-22)10-13(21-23)5-6-16(24)25/h1,3-4,9-10,18H,2,5-8,11H2,(H,24,25)
• InChIKey: QMCVIYBQXQWHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(difluoromethoxy)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(difluoromethoxy)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[3-(difluoromethoxy)benzoyl]-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: 3.9010074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34884688
• LogD (pH = 7.4): -1.2577053
• Log P: 1.9573272
• 摩尔折射率: 103.1766 cm^3
• 极化性: 34.395073 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.59
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6