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

• ChemBase编号: 562076
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Cc1c([nH]c3c1cccc3)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-17(16-4-2-3-5-18(16)21-13)11-19(25)23-8-9-24-15(12-23)10-14(22-24)6-7-20(26)27/h2-5,10,21H,6-9,11-12H2,1H3,(H,26,27)
• InChIKey: PAPSQNSUHQEQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methyl-1H-indol-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(2-methyl-1H-indol-3-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(2-methyl-1H-indol-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: 3.8453498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25594994
• LogD (pH = 7.4): -1.8363131
• Log P: 1.4067692
• 摩尔折射率: 112.1267 cm^3
• 极化性: 39.40951 Å^3
• 极化表面积: 91.22 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: 2
• Log P: 1.0
• LOG S: -2.73
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5