3-[5-(2-hydroxypyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 380397
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C(=O)c1c(nccc1)O)C2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)C(=O)c1cccnc1O
• InChI: InChI=1S/C19H23N5O3/c25-17(22-8-1-2-9-22)6-5-14-12-15-13-23(10-11-24(15)21-14)19(27)16-4-3-7-20-18(16)26/h3-4,7,12H,1-2,5-6,8-11,13H2,(H,20,26)
• InChIKey: UORGFDYRCJQSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-hydroxypyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(2-hydroxypyridine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-{[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.0116005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89762765
• LogD (pH = 7.4): 0.8966604
• Log P: 0.8977073
• 摩尔折射率: 111.1332 cm^3
• 极化性: 37.494366 Å^3
• 极化表面积: 91.56 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: 1
• Log P: -1.65
• LOG S: -1.79
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4