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

• ChemBase编号: 465298
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc3nc([nH]c3cc1)CO)C2
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H19N5O4/c24-10-16-19-14-3-1-11(7-15(14)20-16)18(27)22-5-6-23-13(9-22)8-12(21-23)2-4-17(25)26/h1,3,7-8,24H,2,4-6,9-10H2,(H,19,20)(H,25,26)
• InChIKey: ZMCKMVGTGPNLTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5629535
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9891703
• LogD (pH = 7.4): -3.5405052
• Log P: -0.94582933
• 摩尔折射率: 106.8925 cm^3
• 极化性: 37.216614 Å^3
• 极化表面积: 124.34 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: 3
• Log P: -1.96
• LOG S: -1.53
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 5