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

• ChemBase编号: 317193
• 分子式: C14H18F2N4O3
• 平均质量: 328.3145264
• 单一同位素质量: 328.1346969
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)[C@@H]1CC(CN1)(F)F)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C14H18F2N4O3/c15-14(16)6-11(17-8-14)13(23)19-3-4-20-10(7-19)5-9(18-20)1-2-12(21)22/h5,11,17H,1-4,6-8H2,(H,21,22)/t11-/m0/s1
• InChIKey: RJAIOTJQXJUSRJ-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.844256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4901924
• LogD (pH = 7.4): -3.2762673
• Log P: -2.4783294
• 摩尔折射率: 86.199 cm^3
• 极化性: 28.884727 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.84
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4