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

• ChemBase编号: 741695
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(c(CC(=O)N3Cc4n(nc(c4)CCC(=O)O)CCC3)cn1)cccc2C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H23N5O3/c1-14-4-2-8-24-16(12-21-20(14)24)11-18(26)23-7-3-9-25-17(13-23)10-15(22-25)5-6-19(27)28/h2,4,8,10,12H,3,5-7,9,11,13H2,1H3,(H,27,28)
• InChIKey: DMEADYLGQMERDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-{8-methylimidazo[1,2-a]pyridin-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-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(8-methylimidazo[1,2-a]pyridin-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: 3.940374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92484844
• LogD (pH = 7.4): -1.7916273
• Log P: -0.8859856
• 摩尔折射率: 115.553 cm^3
• 极化性: 39.05248 Å^3
• 极化表面积: 92.73 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: 0.59
• LOG S: -2.48
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5