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

• ChemBase编号: 674458
• 分子式: C14H19F4N3O2
• 平均质量: 337.3131728
• 单一同位素质量: 337.14133974
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CCC(C(F)F)(F)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCC(C(F)F)(F)F
• InChI: InChI=1S/C14H19F4N3O2/c15-13(16)14(17,18)4-7-20-5-1-6-21-11(9-20)8-10(19-21)2-3-12(22)23/h8,13H,1-7,9H2,(H,22,23)
• InChIKey: YGZRGYACISGWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,3,4,4-tetrafluorobutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3,3,4,4-tetrafluorobutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3,3,4,4-tetrafluorobutyl)-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: 3.8689756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1772988
• LogD (pH = 7.4): -1.2571554
• Log P: -1.1743712
• 摩尔折射率: 85.443 cm^3
• 极化性: 27.905476 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.53
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7