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

• ChemBase编号: 370491
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)15-4-2-12(9-21-15)10-23-6-1-7-24-14(11-23)8-13(22-24)3-5-16(25)26/h2,4,8-9H,1,3,5-7,10-11H2,(H,25,26)
• InChIKey: QOTBTXOCDXWCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-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: 3.8407757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8092388
• LogD (pH = 7.4): -1.0311346
• Log P: -0.81307864
• 摩尔折射率: 99.8202 cm^3
• 极化性: 32.978413 Å^3
• 极化表面积: 71.25 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: 0.64
• LOG S: -4.5
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6