N'-cyclopentyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}butanediamide

• ChemBase编号: 431747
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n12c(cc(n1)CNC(=O)CCC(=O)NC1CCCC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-15(2)13-24-9-10-25-18(14-24)11-17(23-25)12-21-19(26)7-8-20(27)22-16-5-3-4-6-16/h11,15-16H,3-10,12-14H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: NEUDDWYSNCHCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}butanediamide
• IUPAC传统名: N'-cyclopentyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}succinamide
• 别名: N-cyclopentyl-N'-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.029224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5500584
• LogD (pH = 7.4): 0.21823668
• Log P: 0.957667
• 摩尔折射率: 116.5772 cm^3
• 极化性: 40.851746 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.43
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8