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

• ChemBase编号: 622262
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCN(C2)C(=O)CNC(=O)N
• Canonical SMILES: O=C(NC1CCCC1)CCc1cc2n(n1)CCN(C2)C(=O)CNC(=O)N
• InChI: InChI=1S/C17H26N6O3/c18-17(26)19-10-16(25)22-7-8-23-14(11-22)9-13(21-23)5-6-15(24)20-12-3-1-2-4-12/h9,12H,1-8,10-11H2,(H,20,24)(H3,18,19,26)
• InChIKey: YSFRAPYWKGLICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(carbamoylamino)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopentylpropanamide
• IUPAC传统名: 3-{5-[2-(carbamoylamino)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopentylpropanamide
• 别名: 3-{5-[N-(aminocarbonyl)glycyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 14.4947815
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3933353
• LogD (pH = 7.4): -1.393288
• Log P: -1.3932874
• 摩尔折射率: 105.7809 cm^3
• 极化性: 36.309647 Å^3
• 极化表面积: 122.35 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: 3
• Log P: -1.64
• LOG S: -1.75
• 极化表面积: 122.35 Å^2
• 可自由旋转的化学键: 6