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

• ChemBase编号: 576523
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(c2cc(NC(=O)CCc3nn4c(c3)CNCC4)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N5O2/c1-14-4-5-15(12-18(14)24-9-2-3-20(24)27)22-19(26)7-6-16-11-17-13-21-8-10-25(17)23-16/h4-5,11-12,21H,2-3,6-10,13H2,1H3,(H,22,26)
• InChIKey: MGXWQBPCKQJZPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1716665
• LogD (pH = 7.4): 0.50215346
• Log P: 0.9406665
• 摩尔折射率: 115.7954 cm^3
• 极化性: 39.294594 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.48
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5