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

• ChemBase编号: 614231
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c(cc1C)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-9-16(3)17(10-15(14)2)12-22-7-4-8-23-19(13-22)11-18(21-23)5-6-20(24)25/h9-11H,4-8,12-13H2,1-3H3,(H,24,25)
• InChIKey: USRODNJZZFTRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,4,5-trimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(2,4,5-trimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-[5-(2,4,5-trimethylbenzyl)-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: 3.9166493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6847987
• LogD (pH = 7.4): 0.48898306
• Log P: 0.68335
• 摩尔折射率: 111.499 cm^3
• 极化性: 37.97441 Å^3
• 极化表面积: 58.36 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: 2.54
• LOG S: -5.93
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5