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

• ChemBase编号: 600494
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1c3c(oc1)cc(cc3C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1coc2c1c(C)cc(c2)C
• InChI: InChI=1S/C22H25N3O4/c1-14-8-15(2)22-16(13-29-19(22)9-14)10-20(26)24-6-3-7-25-18(12-24)11-17(23-25)4-5-21(27)28/h8-9,11,13H,3-7,10,12H2,1-2H3,(H,27,28)
• InChIKey: NXHGVEWNOFFNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(4,6-dimethyl-1-benzofuran-3-yl)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: 3.9414597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7851765
• LogD (pH = 7.4): -0.8391801
• Log P: 2.3543718
• 摩尔折射率: 119.6794 cm^3
• 极化性: 42.195396 Å^3
• 极化表面积: 88.57 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: 2.37
• LOG S: -4.11
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5