N-cyclopropyl-3-{5-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 458034
• 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)NC1CC1)CCN(C(=O)Cn1c(=O)cccc1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H23N5O3/c25-17(20-14-4-5-14)7-6-15-11-16-12-23(9-10-24(16)21-15)19(27)13-22-8-2-1-3-18(22)26/h1-3,8,11,14H,4-7,9-10,12-13H2,(H,20,25)
• InChIKey: GVNGYGMQSVQDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[2-(2-oxopyridin-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(2-oxo-1(2H)-pyridinyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.144728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90177685
• LogD (pH = 7.4): -0.9017296
• Log P: -0.9017289
• 摩尔折射率: 111.4816 cm^3
• 极化性: 37.605774 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.75
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6