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

• ChemBase编号: 381007
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C(n1cccc1)(C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C17H22N4O3/c1-17(2,20-7-3-4-8-20)16(24)19-9-10-21-14(12-19)11-13(18-21)5-6-15(22)23/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: NFZSJELFRBKNDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4089493
• LogD (pH = 7.4): -1.9893117
• Log P: 1.2537712
• 摩尔折射率: 99.5302 cm^3
• 极化性: 33.880146 Å^3
• 极化表面积: 80.36 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: 1
• Log P: 0.54
• LOG S: -2.07
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5