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

• ChemBase编号: 671806
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCN(C2)C(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)7-10-20(26)23-11-12-24-18(14-23)13-17(22-24)8-9-19(25)21-16-5-3-4-6-16/h13,15-16H,3-12,14H2,1-2H3,(H,21,25)
• InChIKey: IARDRXCQAJTZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9221855
• LogD (pH = 7.4): 1.9222331
• Log P: 1.9222337
• 摩尔折射率: 112.6782 cm^3
• 极化性: 39.40339 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7