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

• ChemBase编号: 840158
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(c3nc[nH]n3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H18N6O3/c25-16(26)6-5-12-9-13-10-23(7-8-24(13)22-12)18(27)15-4-2-1-3-14(15)17-19-11-20-21-17/h1-4,9,11H,5-8,10H2,(H,25,26)(H,19,20,21)
• InChIKey: MMTRTOUCCFJEHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.768937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.75962806
• LogD (pH = 7.4): -2.347931
• Log P: 0.9810433
• 摩尔折射率: 120.1117 cm^3
• 极化性: 36.65213 Å^3
• 极化表面积: 117.0 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: 6
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.93
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5