N-cyclopentyl-3-[5-(pyridine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 508133
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCN(C(=O)c1ncccc1)C2
• Canonical SMILES: O=C(NC1CCCC1)CCc1cc2n(n1)CCN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c26-19(22-15-5-1-2-6-15)9-8-16-13-17-14-24(11-12-25(17)23-16)20(27)18-7-3-4-10-21-18/h3-4,7,10,13,15H,1-2,5-6,8-9,11-12,14H2,(H,22,26)
• InChIKey: SPRURYWHFNYGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(pyridine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(2-pyridinylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.24033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0678307
• LogD (pH = 7.4): 1.0678929
• Log P: 1.0678937
• 摩尔折射率: 112.4423 cm^3
• 极化性: 38.693233 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.56
• LOG S: -2.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5