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

• ChemBase编号: 447996
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c(C(F)(F)F)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)15-5-2-1-4-14(15)17(27)23-8-3-9-24-13(11-23)10-12(22-24)6-7-16(25)26/h1-2,4-5,10H,3,6-9,11H2,(H,25,26)
• InChIKey: WPBVWGDXSLQKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(trifluoromethyl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(trifluoromethyl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-(trifluoromethyl)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: 3.872508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42988762
• LogD (pH = 7.4): -1.1635118
• Log P: 2.0660887
• 摩尔折射率: 102.6782 cm^3
• 极化性: 33.48332 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.79
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5