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

• ChemBase编号: 597733
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H20N4O2/c23-18(24)4-2-15-10-16-12-21(7-8-22(16)20-15)11-13-1-3-17-14(9-13)5-6-19-17/h1,3,5-6,9-10,19H,2,4,7-8,11-12H2,(H,23,24)
• InChIKey: PNLVUUPTYVOYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1H-indol-5-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(1H-indol-5-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7938485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7607445
• LogD (pH = 7.4): -1.1596237
• Log P: -0.76855564
• 摩尔折射率: 102.5965 cm^3
• 极化性: 36.04065 Å^3
• 极化表面积: 74.15 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: 0.75
• LOG S: -4.28
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5