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

• ChemBase编号: 414356
• 分子式: C18H19F2N3O4
• 平均质量: 379.3579664
• 单一同位素质量: 379.13436254
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O)F)F
• InChI: InChI=1S/C18H19F2N3O4/c1-27-14-5-4-13(19)17(20)16(14)18(26)22-7-2-8-23-12(10-22)9-11(21-23)3-6-15(24)25/h4-5,9H,2-3,6-8,10H2,1H3,(H,24,25)
• InChIKey: KGAHIWUIKSAHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-difluoro-6-methoxybenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2,3-difluoro-6-methoxybenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(2,3-difluoro-6-methoxybenzoyl)-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: 3.803344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38764063
• LogD (pH = 7.4): -1.9470401
• Log P: 1.3159728
• 摩尔折射率: 103.6005 cm^3
• 极化性: 34.33411 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.42
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5