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

• ChemBase编号: 631387
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc(c(cc1)F)F)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H17F2N3O3/c18-14-4-2-11(8-15(14)19)17(25)21-6-1-7-22-13(10-21)9-12(20-22)3-5-16(23)24/h2,4,8-9H,1,3,5-7,10H2,(H,23,24)
• InChIKey: XILXEPUALCFVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,4-difluorobenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3,4-difluorobenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3,4-difluorobenzoyl)-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: 3.9007907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13504705
• LogD (pH = 7.4): -1.7415011
• Log P: 1.4736441
• 摩尔折射率: 97.1373 cm^3
• 极化性: 31.769796 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 0.36
• LOG S: -2.06
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4