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

• ChemBase编号: 617712
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)C
• InChI: InChI=1S/C20H25N5O3/c1-13-4-5-14(2)17(10-13)22-19(27)6-7-21-20(28)18-11-16-12-24(15(3)26)8-9-25(16)23-18/h4-5,10-11H,6-9,12H2,1-3H3,(H,21,28)(H,22,27)
• InChIKey: WBTMMPPGJQUWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-acetyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}formamido)-N-(2,5-dimethylphenyl)propanamide
• IUPAC传统名: 3-({5-acetyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}formamido)-N-(2,5-dimethylphenyl)propanamide
• 别名: 5-acetyl-N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.861128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9541796
• LogD (pH = 7.4): 0.9541804
• Log P: 0.95418054
• 摩尔折射率: 118.4306 cm^3
• 极化性: 39.548347 Å^3
• 极化表面积: 96.33 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: -0.14
• LOG S: -3.19
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5