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

• ChemBase编号: 760465
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)COc1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O4/c1-14-4-6-18(10-15(14)2)27-13-19(24)22-8-3-9-23-17(12-22)11-16(21-23)5-7-20(25)26/h4,6,10-11H,3,5,7-9,12-13H2,1-2H3,(H,25,26)
• InChIKey: LJHMGQCFRRYTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3,4-dimethylphenoxy)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(3,4-dimethylphenoxy)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(3,4-dimethylphenoxy)acetyl]-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: 3.9414577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30861524
• LogD (pH = 7.4): -1.3157407
• Log P: 1.8778121
• 摩尔折射率: 112.0785 cm^3
• 极化性: 38.52928 Å^3
• 极化表面积: 84.66 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: 1.57
• LOG S: -3.25
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6