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

• ChemBase编号: 839989
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12n(c(CC(=O)N3Cc4n(nc(c4)CCC(=O)O)CC3)cn1)cccc2C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H21N5O3/c1-13-3-2-6-23-15(11-20-19(13)23)10-17(25)22-7-8-24-16(12-22)9-14(21-24)4-5-18(26)27/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3,(H,26,27)
• InChIKey: JAQOWFFYEBYLGO-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-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8444798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9902083
• LogD (pH = 7.4): -1.8556076
• Log P: -0.95351577
• 摩尔折射率: 110.6876 cm^3
• 极化性: 37.219254 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: 0.21
• LOG S: -3.37
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5