4-{[2-(acetamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid

• ChemBase编号: 340613
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=O)NCc1cc2n(n1)CCN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-12(22)18-9-15-8-16-11-20(6-7-21(16)19-15)10-13-2-4-14(5-3-13)17(23)24/h2-5,8H,6-7,9-11H2,1H3,(H,18,22)(H,23,24)
• InChIKey: FMXNGGBWTONJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(acetamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[2-(acetamidomethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid
• 别名: 4-{[2-[(acetylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0096426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0831306
• LogD (pH = 7.4): -2.4464147
• Log P: -2.0940702
• 摩尔折射率: 100.6764 cm^3
• 极化性: 33.889534 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.59
• LOG S: -2.4
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5