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

• ChemBase编号: 317906
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C15H19N5O4/c1-9-12(15(24)17-16-9)7-13(21)19-4-5-20-11(8-19)6-10(18-20)2-3-14(22)23/h6H,2-5,7-8H2,1H3,(H,22,23)(H2,16,17,24)
• InChIKey: DOQZBXGEVMSNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8453138
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2516994
• LogD (pH = 7.4): -4.9376693
• Log P: -1.5874276
• 摩尔折射率: 106.6091 cm^3
• 极化性: 31.750029 Å^3
• 极化表面积: 116.56 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: 3
• Log P: -0.55
• LOG S: -2.47
• 极化表面积: 124.08 Å^2
• 可自由旋转的化学键: 5