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

• ChemBase编号: 733982
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-19(26)6-3-16-11-18-13-22(9-10-24(18)21-16)12-15-1-4-17(5-2-15)23-8-7-20-14-23/h1-2,4-5,7-8,11,14H,3,6,9-10,12-13H2,(H,25,26)
• InChIKey: NZQVPMIZXBOJIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.841446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88655674
• LogD (pH = 7.4): -0.44493186
• Log P: -0.29275787
• 摩尔折射率: 119.4584 cm^3
• 极化性: 37.926136 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -4.34
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6