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

• ChemBase编号: 864674
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: n1c(N2Cc3n(nc(c3)CCC(=O)O)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C17H21FN6O2/c18-14-10-19-17(20-16(14)22-5-1-2-6-22)23-7-8-24-13(11-23)9-12(21-24)3-4-15(25)26/h9-10H,1-8,11H2,(H,25,26)
• InChIKey: YROWTMOFYXBBCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6399674
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.13895896
• LogD (pH = 7.4): -1.3184212
• Log P: 0.66113645
• 摩尔折射率: 106.5057 cm^3
• 极化性: 34.41121 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 2.02
• LOG S: -3.16
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5