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

• ChemBase编号: 705513
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1ccc(c3n[nH]cc3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H19N5O3/c25-18(26)6-5-15-11-16-12-23(9-10-24(16)22-15)19(27)14-3-1-13(2-4-14)17-7-8-20-21-17/h1-4,7-8,11H,5-6,9-10,12H2,(H,20,21)(H,25,26)
• InChIKey: CHSDDKZUXTYOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(1H-pyrazol-3-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(1H-pyrazol-3-yl)benzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[4-(1H-pyrazol-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: 3.8116643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23756155
• LogD (pH = 7.4): -1.7971582
• Log P: 1.3399256
• 摩尔折射率: 110.2907 cm^3
• 极化性: 38.15635 Å^3
• 极化表面积: 104.11 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: -0.51
• LOG S: -2.74
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5