N-(2-hydroxyethyl)-3-{5-[2-(2-oxopyrrolidin-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 344456
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(CC2)CCN1C(=O)CCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)CCN1CCCC1=O
• InChI: InChI=1S/C17H27N5O3/c23-11-5-18-16(24)4-3-14-12-15-13-20(8-10-22(15)19-14)7-9-21-6-1-2-17(21)25/h12,23H,1-11,13H2,(H,18,24)
• InChIKey: SRKVVJCVMJOLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[2-(2-oxopyrrolidin-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[2-(2-oxopyrrolidin-1-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[2-(2-oxo-1-pyrrolidinyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.156678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3860419
• LogD (pH = 7.4): -1.7712562
• Log P: -1.753615
• 摩尔折射率: 105.0942 cm^3
• 极化性: 35.992268 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.23
• LOG S: -1.15
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 8