3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 397630
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2n(nc(c2)CCC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)20-17(26)7-6-13-10-14-11-24(8-9-25(14)23-13)19(27)18-15-4-3-5-16(15)21-22-18/h10,12H,3-9,11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: ACAZYVMPDHJRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-isopropylpropanamide
• 别名: N-isopropyl-3-[5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.889197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7801587
• LogD (pH = 7.4): 0.78020966
• Log P: 0.7802105
• 摩尔折射率: 113.9535 cm^3
• 极化性: 38.1173 Å^3
• 极化表面积: 95.91 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: -1.27
• LOG S: -2.13
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5