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

• ChemBase编号: 428333
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)Cc1ccc(N2C(=O)NCC2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C19H23N5O3/c25-18(26)6-3-15-11-17-13-22(9-10-24(17)21-15)12-14-1-4-16(5-2-14)23-8-7-20-19(23)27/h1-2,4-5,11H,3,6-10,12-13H2,(H,20,27)(H,25,26)
• InChIKey: ROLLJNWRFILINS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8022249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.050293
• LogD (pH = 7.4): -2.4175496
• Log P: -2.0593672
• 摩尔折射率: 111.0933 cm^3
• 极化性: 38.005787 Å^3
• 极化表面积: 90.7 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: 2
• Log P: -0.9
• LOG S: -2.44
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 6